3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile

C15H17ClN4OS — CID 70373649

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
SMILESCC(C)(C#N)C(O)(CSc1ccc(Cl)cc1)Cc1ncn[nH]1
InChIInChI=1S/C15H17ClN4OS/c1-14(2,8-17)15(21,7-13-18-10-19-20-13)9-22-12-5-3-11(16)4-6-12/h3-6,10,21H,7,9H2,1-2H3,(H,18,19,20)
InChIKeyOLBOYCICYDVTHQ-UHFFFAOYSA-N
MW336.85 g/mol
LogP3.07
Rot. Bonds6

About 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile

3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile (PubChem CID 70373649) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
PubChem CID70373649
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile
SMILESCC(C)(C#N)C(O)(CSc1ccc(Cl)cc1)Cc1ncn[nH]1
InChIInChI=1S/C15H17ClN4OS/c1-14(2,8-17)15(21,7-13-18-10-19-20-13)9-22-12-5-3-11(16)4-6-12/h3-6,10,21H,7,9H2,1-2H3,(H,18,19,20)
InChIKeyOLBOYCICYDVTHQ-UHFFFAOYSA-N
XLogP3.07
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile (CID 70373649) is 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile is CC(C)(C#N)C(O)(CSc1ccc(Cl)cc1)Cc1ncn[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
The InChIKey is OLBOYCICYDVTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-14(2,8-17)15(21,7-13-18-10-19-20-13)9-22-12-5-3-11(16)4-6-12/h3-6,10,21H,7,9H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile?
3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile has a molecular weight of 336.85 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-3-hydroxy-2,2-dimethyl-4-(1H-1,2,4-triazol-5-yl)butanenitrile is sourced from PubChem (CID 70373649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).