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

C18H16N4O — CID 82204053

IUPAC5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)nnn2Cc2ccccc2C)cc1
InChIInChI=1S/C18H16N4O/c1-13-5-3-4-6-15(13)12-22-18(17(11-19)20-21-22)14-7-9-16(23-2)10-8-14/h3-10H,12H2,1-2H3
InChIKeyPKGJUJDLYUOSDU-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.18
Rot. Bonds4

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

5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile (PubChem CID 82204053) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
PubChem CID82204053
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)nnn2Cc2ccccc2C)cc1
InChIInChI=1S/C18H16N4O/c1-13-5-3-4-6-15(13)12-22-18(17(11-19)20-21-22)14-7-9-16(23-2)10-8-14/h3-10H,12H2,1-2H3
InChIKeyPKGJUJDLYUOSDU-UHFFFAOYSA-N
XLogP3.18
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazol-4-yl]methanamine
CID 94943636
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943608
1-[(2-methylphenyl)methyl]-5-thiophen-2-yltriazole-4-carbonitrile
CID 82204032
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066
1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 82207275
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
[1-benzyl-5-(4-methoxyphenyl)triazol-4-yl] thiocyanate
CID 172820284
1-[(3-fluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 94946362
1-[(2-methylphenyl)methyl]-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
CID 82204057
5-amino-3-[(4-methoxyphenyl)methoxy]-1-[(2-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765549

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile (CID 82204053) is 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile is COc1ccc(-c2c(C#N)nnn2Cc2ccccc2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile?
The InChIKey is PKGJUJDLYUOSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-13-5-3-4-6-15(13)12-22-18(17(11-19)20-21-22)14-7-9-16(23-2)10-8-14/h3-10H,12H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile?
5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82204053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).