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

C10H8N4S — CID 28602383

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1ccccc1C#N
InChIInChI=1S/C10H8N4S/c1-14-7-12-13-10(14)15-9-5-3-2-4-8(9)6-11/h2-5,7H,1H3
InChIKeyZWUMDDWHRDDFES-UHFFFAOYSA-N
MW216.27 g/mol
LogP1.84
Rot. Bonds2

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

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 28602383) has the molecular formula C10H8N4S and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID28602383
Molecular FormulaC10H8N4S
Molecular Weight216.27 g/mol
Exact Mass216.05
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1ccccc1C#N
InChIInChI=1S/C10H8N4S/c1-14-7-12-13-10(14)15-9-5-3-2-4-8(9)6-11/h2-5,7H,1H3
InChIKeyZWUMDDWHRDDFES-UHFFFAOYSA-N
XLogP1.84
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 2380776
4-Methyl-3-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazole
CID 2729301
4-Methyl-3-(3-phenyl-allylsulfanyl)-4H-(1,2,4)triazole
CID 6270724
[1,2,4]Triazolo[3,4-b][1,3,4]benzothiadiazepine
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2-Fluoro-6-(1-methyltetrazol-5-yl)sulfanylbenzonitrile
CID 9029489
4-Fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 28403824
3-Fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 41841865
3-Fluoro-4-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 43050930
4-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 43138583
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-5-(trifluoromethyl)benzonitrile
CID 43331174
3-Fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 43657551

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 28602383) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1cnnc1Sc1ccccc1C#N.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is ZWUMDDWHRDDFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S/c1-14-7-12-13-10(14)15-9-5-3-2-4-8(9)6-11/h2-5,7H,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 216.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 28602383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).