5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile

C11H7N5S — CID 86649899

IUPAC5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
SMILESCc1ncn(-c2ccc(N=C=S)cc2C#N)n1
InChIInChI=1S/C11H7N5S/c1-8-13-6-16(15-8)11-3-2-10(14-7-17)4-9(11)5-12/h2-4,6H,1H3
InChIKeyCQXRYINLGIOPRW-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.18
Rot. Bonds2

About 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile

5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 86649899) has the molecular formula C11H7N5S and a molecular weight of 241.28 g/mol. Its IUPAC name is 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
PubChem CID86649899
Molecular FormulaC11H7N5S
Molecular Weight241.28 g/mol
Exact Mass241.04
IUPAC Name5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile
SMILESCc1ncn(-c2ccc(N=C=S)cc2C#N)n1
InChIInChI=1S/C11H7N5S/c1-8-13-6-16(15-8)11-3-2-10(14-7-17)4-9(11)5-12/h2-4,6H,1H3
InChIKeyCQXRYINLGIOPRW-UHFFFAOYSA-N
XLogP2.18
TPSA66.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile (CID 86649899) is 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile is Cc1ncn(-c2ccc(N=C=S)cc2C#N)n1.
What is the InChIKey of 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is CQXRYINLGIOPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5S/c1-8-13-6-16(15-8)11-3-2-10(14-7-17)4-9(11)5-12/h2-4,6H,1H3.
What are the key properties of 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile?
5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 241.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-(3-methyl-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 86649899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).