5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile

C14H15ClN4 — CID 82196375

IUPAC5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1cccc(Cl)c1C
InChIInChI=1S/C14H15ClN4/c1-3-4-7-14-12(9-16)17-18-19(14)13-8-5-6-11(15)10(13)2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyKHCRENLVEUNOGC-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.44
Rot. Bonds4

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

5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile (PubChem CID 82196375) has the molecular formula C14H15ClN4 and a molecular weight of 274.75 g/mol. Its IUPAC name is 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile
PubChem CID82196375
Molecular FormulaC14H15ClN4
Molecular Weight274.75 g/mol
Exact Mass274.10
IUPAC Name5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1cccc(Cl)c1C
InChIInChI=1S/C14H15ClN4/c1-3-4-7-14-12(9-16)17-18-19(14)13-8-5-6-11(15)10(13)2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyKHCRENLVEUNOGC-UHFFFAOYSA-N
XLogP3.44
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
CID 82196980
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
CID 82197876
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203184
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203488
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
5-butyl-1-propan-2-yltriazole-4-carbonitrile
CID 69381786
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
[1-(3-chloro-2-methylphenyl)-5-(methoxymethyl)triazol-4-yl]methanamine
CID 82196436

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile?
The IUPAC name of 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile (CID 82196375) is 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile is CCCCc1c(C#N)nnn1-c1cccc(Cl)c1C.
What is the InChIKey of 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile?
The InChIKey is KHCRENLVEUNOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4/c1-3-4-7-14-12(9-16)17-18-19(14)13-8-5-6-11(15)10(13)2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile?
5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile has a molecular weight of 274.75 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82196375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).