TBX

(3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol

Created:	2015-10-20
Last modified:	2020-06-05

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1 entries where TBX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	11

2D diagram of TBX

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Chemical Component Summary
Name	(3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
Synonyms	(S)-tebuconazole
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
Formula	C₁₆ H₂₂ Cl N₃ O
Molecular Weight	307.818
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2
SMILES	OpenEye OEToolkits	2.0.4	CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O
Canonical SMILES	CACTVS	3.385	CC(C)(C)[C@@](O)(CCc1ccc(Cl)cc1)Cn2cncn2
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC(C)(C)[C@@](CCc1ccc(cc1)Cl)(Cn2cncn2)O
InChI	InChI	1.03	InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m1/s1
InChIKey	InChI	1.03	PXMNMQRDXWABCY-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
PubChem	12763626
ChEBI	CHEBI:83780
CCDC/CSD	IGUREI

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