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

C15H12N4S — CID 82204032

IUPAC1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCc1ccccc1Cn1nnc(C#N)c1-c1cccs1
InChIInChI=1S/C15H12N4S/c1-11-5-2-3-6-12(11)10-19-15(13(9-16)17-18-19)14-7-4-8-20-14/h2-8H,10H2,1H3
InChIKeyMUDXCEFNTZXZQV-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.23
Rot. Bonds3

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

1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile (PubChem CID 82204032) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
PubChem CID82204032
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCc1ccccc1Cn1nnc(C#N)c1-c1cccs1
InChIInChI=1S/C15H12N4S/c1-11-5-2-3-6-12(11)10-19-15(13(9-16)17-18-19)14-7-4-8-20-14/h2-8H,10H2,1H3
InChIKeyMUDXCEFNTZXZQV-UHFFFAOYSA-N
XLogP3.23
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82204057
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943608
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82210669
5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204053
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
1-[2-(4-methylphenoxy)ethyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 94944947
1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82198391
1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82197631
4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 6624086
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 94938759

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile (CID 82204032) is 1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile is Cc1ccccc1Cn1nnc(C#N)c1-c1cccs1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile?
The InChIKey is MUDXCEFNTZXZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c1-11-5-2-3-6-12(11)10-19-15(13(9-16)17-18-19)14-7-4-8-20-14/h2-8H,10H2,1H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile?
1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile has a molecular weight of 280.36 g/mol, XLogP of 3.23, 3 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-yltriazole-4-carbonitrile is sourced from PubChem (CID 82204032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).