[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine

C10H11ClN4O — CID 106819878

IUPAC[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCOc1cc(Cl)ccc1-c1n[nH]c(CN)n1
InChIInChI=1S/C10H11ClN4O/c1-16-8-4-6(11)2-3-7(8)10-13-9(5-12)14-15-10/h2-4H,5,12H2,1H3,(H,13,14,15)
InChIKeyGKDUKHIZMWQYGU-UHFFFAOYSA-N
MW238.68 g/mol
LogP1.59
Rot. Bonds3

About [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine

[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 106819878) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID106819878
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCOc1cc(Cl)ccc1-c1n[nH]c(CN)n1
InChIInChI=1S/C10H11ClN4O/c1-16-8-4-6(11)2-3-7(8)10-13-9(5-12)14-15-10/h2-4H,5,12H2,1H3,(H,13,14,15)
InChIKeyGKDUKHIZMWQYGU-UHFFFAOYSA-N
XLogP1.59
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 66486752
3-(2,4-dichlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61278120
2-chloro-5-methoxy-4-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568921
5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 106818724
2-[3-(3-chloro-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82481625
5-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569309
[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82481641
5-chloro-2-(4-chloro-2-methoxyphenyl)pyrimidine
CID 174107373
2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568904
3-[3-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 107923108
2-[3-(5-tert-butyl-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 96669762
[2-(4-chloro-2-methoxyphenyl)-6-methylpyrimidin-4-yl]methanol
CID 106819856

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 106819878) is [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is COc1cc(Cl)ccc1-c1n[nH]c(CN)n1.
What is the InChIKey of [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is GKDUKHIZMWQYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c1-16-8-4-6(11)2-3-7(8)10-13-9(5-12)14-15-10/h2-4H,5,12H2,1H3,(H,13,14,15).
What are the key properties of [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 238.68 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 106819878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).