4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile

C14H16N4OS — CID 110885214

IUPAC4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
SMILESCC(C)n1cnnc1SCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4OS/c1-10(2)18-9-16-17-14(18)20-8-13(19)12-5-3-11(7-15)4-6-12/h3-6,9-10,13,19H,8H2,1-2H3
InChIKeyHPZVISVTVQLPKY-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.56
Rot. Bonds5

About 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile

4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile (PubChem CID 110885214) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
PubChem CID110885214
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile
SMILESCC(C)n1cnnc1SCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N4OS/c1-10(2)18-9-16-17-14(18)20-8-13(19)12-5-3-11(7-15)4-6-12/h3-6,9-10,13,19H,8H2,1-2H3
InChIKeyHPZVISVTVQLPKY-UHFFFAOYSA-N
XLogP2.56
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile (CID 110885214) is 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile is CC(C)n1cnnc1SCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile?
The InChIKey is HPZVISVTVQLPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-10(2)18-9-16-17-14(18)20-8-13(19)12-5-3-11(7-15)4-6-12/h3-6,9-10,13,19H,8H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile?
4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile has a molecular weight of 288.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzonitrile is sourced from PubChem (CID 110885214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).