4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C12H12N4OS — CID 113431913

IUPAC4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1Sc1ncnn1C
InChIInChI=1S/C12H12N4OS/c1-8(17)10-4-3-9(6-13)5-11(10)18-12-14-7-15-16(12)2/h3-5,7-8,17H,1-2H3/t8-/m1/s1
InChIKeyAXTLTGPGEDNLGP-MRVPVSSYSA-N
MW260.32 g/mol
LogP1.89
Rot. Bonds3

About 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 113431913) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID113431913
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESC[C@@H](O)c1ccc(C#N)cc1Sc1ncnn1C
InChIInChI=1S/C12H12N4OS/c1-8(17)10-4-3-9(6-13)5-11(10)18-12-14-7-15-16(12)2/h3-5,7-8,17H,1-2H3/t8-/m1/s1
InChIKeyAXTLTGPGEDNLGP-MRVPVSSYSA-N
XLogP1.89
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 113431913) is 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is C[C@@H](O)c1ccc(C#N)cc1Sc1ncnn1C.
What is the InChIKey of 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is AXTLTGPGEDNLGP-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-8(17)10-4-3-9(6-13)5-11(10)18-12-14-7-15-16(12)2/h3-5,7-8,17H,1-2H3/t8-/m1/s1.
What are the key properties of 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 260.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 113431913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).