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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Related Compounds

3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43530547
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 28602383
N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64650109
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enenitrile
CID 135615709
1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648545
3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
CID 86262548
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110885117
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648152
1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 62266642
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
CID 107770628
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
CID 8509475

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).