2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine

C12H15ClN4 — CID 82481041

IUPAC2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCc1nc(CCN)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C12H15ClN4/c1-8-3-4-10(7-11(8)13)17-12(5-6-14)15-9(2)16-17/h3-4,7H,5-6,14H2,1-2H3
InChIKeyXYYSIRJXTWNVJW-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.04
Rot. Bonds3

About 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine

2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 82481041) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID82481041
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCc1nc(CCN)n(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C12H15ClN4/c1-8-3-4-10(7-11(8)13)17-12(5-6-14)15-9(2)16-17/h3-4,7H,5-6,14H2,1-2H3
InChIKeyXYYSIRJXTWNVJW-UHFFFAOYSA-N
XLogP2.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 96667858
2-[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82482089
2-[2-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 114064904
2-[2-(3-bromophenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82489374
2-[2-(3-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82475232
[1-(3-chloro-4-methylphenyl)imidazol-4-yl]methanamine
CID 82472948
[5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 82469703
[2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82482816
1-(3-chloro-4-methylphenyl)-5-methylpyrazol-4-amine
CID 60866837
[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82470262
5-amino-1-(3-chloro-4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817608
5-chloro-4-(chloromethyl)-1-(3-chloro-4-methylphenyl)-3-methylpyrazole
CID 43156598

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine (CID 82481041) is 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine is Cc1nc(CCN)n(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is XYYSIRJXTWNVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-8-3-4-10(7-11(8)13)17-12(5-6-14)15-9(2)16-17/h3-4,7H,5-6,14H2,1-2H3.
What are the key properties of 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine?
2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 250.73 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 82481041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).