1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile

C14H16N4 — CID 82198695

IUPAC1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C14H16N4/c1-4-5-14-13(9-15)16-17-18(14)12-7-10(2)6-11(3)8-12/h6-8H,4-5H2,1-3H3
InChIKeyYNSJZXNKOYWLFV-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.71
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile

1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile (PubChem CID 82198695) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
PubChem CID82198695
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1cc(C)cc(C)c1
InChIInChI=1S/C14H16N4/c1-4-5-14-13(9-15)16-17-18(14)12-7-10(2)6-11(3)8-12/h6-8H,4-5H2,1-3H3
InChIKeyYNSJZXNKOYWLFV-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile (CID 82198695) is 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile is CCCc1c(C#N)nnn1-c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile?
The InChIKey is YNSJZXNKOYWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-4-5-14-13(9-15)16-17-18(14)12-7-10(2)6-11(3)8-12/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile?
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82198695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).