3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile

C12H12N4S — CID 64535790

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCn1cnnc1SCC(C#N)c1ccccc1
InChIInChI=1S/C12H12N4S/c1-16-9-14-15-12(16)17-8-11(7-13)10-5-3-2-4-6-10/h2-6,9,11H,8H2,1H3
InChIKeyKOXOEVSGJWCUDY-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.21
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile (PubChem CID 64535790) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
PubChem CID64535790
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCn1cnnc1SCC(C#N)c1ccccc1
InChIInChI=1S/C12H12N4S/c1-16-9-14-15-12(16)17-8-11(7-13)10-5-3-2-4-6-10/h2-6,9,11H,8H2,1H3
InChIKeyKOXOEVSGJWCUDY-UHFFFAOYSA-N
XLogP2.21
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile (CID 64535790) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile is Cn1cnnc1SCC(C#N)c1ccccc1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The InChIKey is KOXOEVSGJWCUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-16-9-14-15-12(16)17-8-11(7-13)10-5-3-2-4-6-10/h2-6,9,11H,8H2,1H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile has a molecular weight of 244.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile is sourced from PubChem (CID 64535790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).