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

C11H13ClN4O — CID 82481633

IUPAC[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(-c2nc(CN)nn2C)c(Cl)c1
InChIInChI=1S/C11H13ClN4O/c1-16-11(14-10(6-13)15-16)8-4-3-7(17-2)5-9(8)12/h3-5H,6,13H2,1-2H3
InChIKeyDFGWAAUQHMZEKG-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.60
Rot. Bonds3

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

[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 82481633) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID82481633
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(-c2nc(CN)nn2C)c(Cl)c1
InChIInChI=1S/C11H13ClN4O/c1-16-11(14-10(6-13)15-16)8-4-3-7(17-2)5-9(8)12/h3-5H,6,13H2,1-2H3
InChIKeyDFGWAAUQHMZEKG-UHFFFAOYSA-N
XLogP1.60
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(3-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472128
[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472126
[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82473301
[5-[(4-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475262
[5-(2-methoxy-4,6-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82479524
[5-[2-(4-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662791
N-[3-[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]-4-methoxyphenyl]acetamide
CID 98019158
[5-(2-bromophenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82487227
[5-[(3-methoxyphenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82475274
[5-[2-(3-methoxyphenyl)ethyl]-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 96662789
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
2-(2-chloro-4-methoxyphenyl)-3,7-dimethyl-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 57402455

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine (CID 82481633) is [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine is COc1ccc(-c2nc(CN)nn2C)c(Cl)c1.
What is the InChIKey of [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is DFGWAAUQHMZEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-16-11(14-10(6-13)15-16)8-4-3-7(17-2)5-9(8)12/h3-5H,6,13H2,1-2H3.
What are the key properties of [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine?
[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 252.71 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 82481633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).