2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile

C17H13N5S — CID 162671149

IUPAC2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1C#N
InChIInChI=1S/C17H13N5S/c1-12-6-2-5-9-15(12)16-20-21-17(23)22(16)19-11-14-8-4-3-7-13(14)10-18/h2-9,11H,1H3,(H,21,23)/b19-11+
InChIKeyIZVDNZPEMJHOSA-YBFXNURJSA-N
MW319.39 g/mol
LogP3.67
Rot. Bonds3

About 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile

2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile (PubChem CID 162671149) has the molecular formula C17H13N5S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile
PubChem CID162671149
Molecular FormulaC17H13N5S
Molecular Weight319.39 g/mol
Exact Mass319.09
IUPAC Name2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile
SMILESCc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1C#N
InChIInChI=1S/C17H13N5S/c1-12-6-2-5-9-15(12)16-20-21-17(23)22(16)19-11-14-8-4-3-7-13(14)10-18/h2-9,11H,1H3,(H,21,23)/b19-11+
InChIKeyIZVDNZPEMJHOSA-YBFXNURJSA-N
XLogP3.67
TPSA69.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile?
The IUPAC name of 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile (CID 162671149) is 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile?
The canonical SMILES for 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile is Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccccc1C#N.
What is the InChIKey of 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile?
The InChIKey is IZVDNZPEMJHOSA-YBFXNURJSA-N. The full InChI is InChI=1S/C17H13N5S/c1-12-6-2-5-9-15(12)16-20-21-17(23)22(16)19-11-14-8-4-3-7-13(14)10-18/h2-9,11H,1H3,(H,21,23)/b19-11+.
What are the key properties of 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile?
2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile has a molecular weight of 319.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-(2-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 162671149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).