5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile

C14H16N4 — CID 82208597

IUPAC5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1cccc(-c2c(C#N)nnn2CC(C)C)c1
InChIInChI=1S/C14H16N4/c1-10(2)9-18-14(13(8-15)16-17-18)12-6-4-5-11(3)7-12/h4-7,10H,9H2,1-3H3
InChIKeyYBRFIIMVROHWBP-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.78
Rot. Bonds3

About 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile

5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile (PubChem CID 82208597) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
PubChem CID82208597
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
SMILESCc1cccc(-c2c(C#N)nnn2CC(C)C)c1
InChIInChI=1S/C14H16N4/c1-10(2)9-18-14(13(8-15)16-17-18)12-6-4-5-11(3)7-12/h4-7,10H,9H2,1-3H3
InChIKeyYBRFIIMVROHWBP-UHFFFAOYSA-N
XLogP2.78
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile
CID 82208762
5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208681
5-(3-methylphenyl)-1-(1-phenylethyl)triazole-4-carbonitrile
CID 82206213
1-ethyl-5-(3-methoxyphenyl)triazole-4-carbonitrile
CID 82207275
1-(4-methoxyphenyl)-5-(3-methylphenyl)triazole-4-carbonitrile
CID 82196218
5-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 82204047
2-[4-(aminomethyl)-5-(3-methylphenyl)triazol-1-yl]acetonitrile
CID 82206639
[5-(3-bromophenyl)-1-(2-methylpropyl)triazol-4-yl]methanamine
CID 94944816
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
5-(3-fluorophenyl)-1-pentyltriazole-4-carbonitrile
CID 82205685
5-(3-bromophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 94946316
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carbonitrile
CID 82203066

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile?
The IUPAC name of 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile (CID 82208597) is 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile is Cc1cccc(-c2c(C#N)nnn2CC(C)C)c1.
What is the InChIKey of 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile?
The InChIKey is YBRFIIMVROHWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-10(2)9-18-14(13(8-15)16-17-18)12-6-4-5-11(3)7-12/h4-7,10H,9H2,1-3H3.
What are the key properties of 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile?
5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylphenyl)-1-(2-methylpropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82208597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).