2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine

C10H11ClN4O — CID 96592578

IUPAC2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine
SMILESCOc1ccc(Cn2ncc(N)n2)cc1Cl
InChIInChI=1S/C10H11ClN4O/c1-16-9-3-2-7(4-8(9)11)6-15-13-5-10(12)14-15/h2-5H,6H2,1H3,(H2,12,14)
InChIKeyVNXYTKMCXRCCCN-UHFFFAOYSA-N
MW238.68 g/mol
LogP1.57
Rot. Bonds3

About 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine

2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine (PubChem CID 96592578) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine
PubChem CID96592578
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine
SMILESCOc1ccc(Cn2ncc(N)n2)cc1Cl
InChIInChI=1S/C10H11ClN4O/c1-16-9-3-2-7(4-8(9)11)6-15-13-5-10(12)14-15/h2-5H,6H2,1H3,(H2,12,14)
InChIKeyVNXYTKMCXRCCCN-UHFFFAOYSA-N
XLogP1.57
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-chloro-4-methoxyphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 65026475
3-[(3-chloro-4-methoxyphenyl)methoxy]aniline
CID 82354171
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
2-[(3-chloro-4-methoxyphenyl)methoxy]aniline
CID 82133516
5-chloro-8-[(3-chloro-4-methoxyphenyl)methyl]pyrazino[2,3-d]pyridazin-2-amine
CID 152665733
1-[(3-chloro-4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 83662613
1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 74241223
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614
3-butyl-5-(3-chloro-4-methoxyphenyl)imidazol-4-amine
CID 65022689
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 79032760

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine (CID 96592578) is 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine is COc1ccc(Cn2ncc(N)n2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine?
The InChIKey is VNXYTKMCXRCCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c1-16-9-3-2-7(4-8(9)11)6-15-13-5-10(12)14-15/h2-5H,6H2,1H3,(H2,12,14).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine?
2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine has a molecular weight of 238.68 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methyl]triazol-4-amine is sourced from PubChem (CID 96592578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).