2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine

C10H11ClN4 — CID 114862348

IUPAC2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESNCCc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C10H11ClN4/c11-9-2-1-8(3-4-12)10(5-9)15-7-13-6-14-15/h1-2,5-7H,3-4,12H2
InChIKeyUTSOQEUJXQKYOV-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.42
Rot. Bonds3

About 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine

2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 114862348) has the molecular formula C10H11ClN4 and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID114862348
Molecular FormulaC10H11ClN4
Molecular Weight222.68 g/mol
Exact Mass222.07
IUPAC Name2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESNCCc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C10H11ClN4/c11-9-2-1-8(3-4-12)10(5-9)15-7-13-6-14-15/h1-2,5-7H,3-4,12H2
InChIKeyUTSOQEUJXQKYOV-UHFFFAOYSA-N
XLogP1.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854107
N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912525
(3aR,6aS)-5-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846056
(3S,4R)-1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120846749
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine
CID 120836992
1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole
CID 21023614
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
(2S)-2-amino-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-methylbutanamide
CID 90988764
(1S,6R)-4-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-6-methyl-1,4-thiazepane 1-oxide
CID 124887695
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-(oxan-4-yl)tetrazole
CID 125420250
3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol
CID 154843583
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 114862348) is 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine is NCCc1ccc(Cl)cc1-n1cncn1.
What is the InChIKey of 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is UTSOQEUJXQKYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4/c11-9-2-1-8(3-4-12)10(5-9)15-7-13-6-14-15/h1-2,5-7H,3-4,12H2.
What are the key properties of 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine?
2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 222.68 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 114862348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).