3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile

C12H12N4S — CID 64536573

IUPAC3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCc1nc(SCC(C#N)c2ccccc2)n[nH]1
InChIInChI=1S/C12H12N4S/c1-9-14-12(16-15-9)17-8-11(7-13)10-5-3-2-4-6-10/h2-6,11H,8H2,1H3,(H,14,15,16)
InChIKeyXCQJMXIAZJWXMV-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.51
Rot. Bonds4

About 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile

3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile (PubChem CID 64536573) has the molecular formula C12H12N4S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
PubChem CID64536573
Molecular FormulaC12H12N4S
Molecular Weight244.32 g/mol
Exact Mass244.08
IUPAC Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
SMILESCc1nc(SCC(C#N)c2ccccc2)n[nH]1
InChIInChI=1S/C12H12N4S/c1-9-14-12(16-15-9)17-8-11(7-13)10-5-3-2-4-6-10/h2-6,11H,8H2,1H3,(H,14,15,16)
InChIKeyXCQJMXIAZJWXMV-UHFFFAOYSA-N
XLogP2.51
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylpropanenitrile
CID 102924899
3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64537769
2-phenyl-3-pyrimidin-4-ylsulfanylpropanenitrile
CID 64536184
1-(3-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 113221262
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
1-(3-methoxyphenyl)-N-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64626537
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
CID 107770628
3-(2,2-diethoxyethylsulfanyl)-5-methyl-1H-1,2,4-triazole
CID 63629618
3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64626731
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile
CID 64535790
2-[1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]cyclopropyl]acetonitrile
CID 65494477
[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
CID 54969387

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile (CID 64536573) is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile is Cc1nc(SCC(C#N)c2ccccc2)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
The InChIKey is XCQJMXIAZJWXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S/c1-9-14-12(16-15-9)17-8-11(7-13)10-5-3-2-4-6-10/h2-6,11H,8H2,1H3,(H,14,15,16).
What are the key properties of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile?
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile has a molecular weight of 244.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanenitrile is sourced from PubChem (CID 64536573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).