[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine

C14H19ClN4 — CID 82198903

IUPAC[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H19ClN4/c1-3-4-5-14-13(9-16)17-18-19(14)11-7-6-10(2)12(15)8-11/h6-8H,3-5,9,16H2,1-2H3
InChIKeyHDTJRZMMFJXOGW-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.03
Rot. Bonds5

About [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine

[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine (PubChem CID 82198903) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
PubChem CID82198903
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C14H19ClN4/c1-3-4-5-14-13(9-16)17-18-19(14)11-7-6-10(2)12(15)8-11/h6-8H,3-5,9,16H2,1-2H3
InChIKeyHDTJRZMMFJXOGW-UHFFFAOYSA-N
XLogP3.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
[5-butyl-1-(4-tert-butylphenyl)triazol-4-yl]methanamine
CID 82198141
5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199292
[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 94939043
[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
CID 94937588
[5-butyl-1-(4-methoxyphenyl)triazol-4-yl]methanamine
CID 82196254
[1-(3-chloro-4-methylphenyl)-5-(2-methylphenyl)triazol-4-yl]methanamine
CID 94938737
[1-(4-chlorophenyl)-5-propyltriazol-4-yl]methanamine
CID 82200808
[1-(3,5-dichlorophenyl)-5-propyltriazol-4-yl]methanamine
CID 82196629
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
CID 82197730
[1-(2,5-dimethylphenyl)-5-propyltriazol-4-yl]methanamine
CID 82195870

Frequently Asked Questions

What is the IUPAC name of [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine (CID 82198903) is [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine is CCCCc1c(CN)nnn1-c1ccc(C)c(Cl)c1.
What is the InChIKey of [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine?
The InChIKey is HDTJRZMMFJXOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-3-4-5-14-13(9-16)17-18-19(14)11-7-6-10(2)12(15)8-11/h6-8H,3-5,9,16H2,1-2H3.
What are the key properties of [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine?
[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine has a molecular weight of 278.79 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82198903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).