5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile

C14H15ClN4 — CID 82203308

IUPAC5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4/c1-2-3-4-14-13(9-16)17-18-19(14)10-11-5-7-12(15)8-6-11/h5-8H,2-4,10H2,1H3
InChIKeyHOVDDOODMBLNLG-UHFFFAOYSA-N
MW274.76 g/mol
LogP3.19
Rot. Bonds5

About 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile

5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 82203308) has the molecular formula C14H15ClN4 and a molecular weight of 274.76 g/mol. Its IUPAC name is 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
PubChem CID82203308
Molecular FormulaC14H15ClN4
Molecular Weight274.76 g/mol
Exact Mass274.10
IUPAC Name5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4/c1-2-3-4-14-13(9-16)17-18-19(14)10-11-5-7-12(15)8-6-11/h5-8H,2-4,10H2,1H3
InChIKeyHOVDDOODMBLNLG-UHFFFAOYSA-N
XLogP3.19
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203184
5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203488
[5-butyl-1-[(4-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203355
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82196375
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile (CID 82203308) is 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile is CCCCc1c(C#N)nnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is HOVDDOODMBLNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-2-3-4-14-13(9-16)17-18-19(14)10-11-5-7-12(15)8-6-11/h5-8H,2-4,10H2,1H3.
What are the key properties of 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile?
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 274.76 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 82203308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).