1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile

C16H14N4S — CID 82204057

IUPAC1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
SMILESCc1ccccc1Cn1nnc(C#N)c1Cc1cccs1
InChIInChI=1S/C16H14N4S/c1-12-5-2-3-6-13(12)11-20-16(15(10-17)18-19-20)9-14-7-4-8-21-14/h2-8H,9,11H2,1H3
InChIKeyOSDQSNJNHHRMEW-UHFFFAOYSA-N
MW294.38 g/mol
LogP3.16
Rot. Bonds4

About 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile

1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile (PubChem CID 82204057) has the molecular formula C16H14N4S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
PubChem CID82204057
Molecular FormulaC16H14N4S
Molecular Weight294.38 g/mol
Exact Mass294.09
IUPAC Name1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
SMILESCc1ccccc1Cn1nnc(C#N)c1Cc1cccs1
InChIInChI=1S/C16H14N4S/c1-12-5-2-3-6-13(12)11-20-16(15(10-17)18-19-20)9-14-7-4-8-21-14/h2-8H,9,11H2,1H3
InChIKeyOSDQSNJNHHRMEW-UHFFFAOYSA-N
XLogP3.16
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 82204032
1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82200787
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943608
5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204053
[1-[(2-chlorophenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine
CID 94943274
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
5-ethyl-1-[(2-methylphenyl)methyl]triazol-4-amine
CID 79542133
5-[(2-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 47120849
[1-[(4-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazol-4-yl]methanamine
CID 82203284
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
2-[(2,3-dimethylphenyl)methyl]thiophene
CID 54195522

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile?
The IUPAC name of 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile (CID 82204057) is 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile is Cc1ccccc1Cn1nnc(C#N)c1Cc1cccs1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile?
The InChIKey is OSDQSNJNHHRMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4S/c1-12-5-2-3-6-13(12)11-20-16(15(10-17)18-19-20)9-14-7-4-8-21-14/h2-8H,9,11H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile?
1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile has a molecular weight of 294.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82204057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).