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

C12H16N4O2 — CID 82131112

IUPAC[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(-c2nnc(CN)n2C)cc1OC
InChIInChI=1S/C12H16N4O2/c1-16-11(7-13)14-15-12(16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,7,13H2,1-3H3
InChIKeyOJKPRFVEAAYRDZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.96
Rot. Bonds4

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

[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 82131112) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID82131112
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(-c2nnc(CN)n2C)cc1OC
InChIInChI=1S/C12H16N4O2/c1-16-11(7-13)14-15-12(16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,7,13H2,1-3H3
InChIKeyOJKPRFVEAAYRDZ-UHFFFAOYSA-N
XLogP0.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944141
4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline
CID 82472145
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine
CID 82128879
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
CID 84758956
3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1257445
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
2-(3,4-dimethoxyphenyl)-1-methylbenzimidazol-4-amine
CID 82067974
[5-(3,4-dimethoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205143

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 82131112) is [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is COc1ccc(-c2nnc(CN)n2C)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OJKPRFVEAAYRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-16-11(7-13)14-15-12(16)8-4-5-9(17-2)10(6-8)18-3/h4-6H,7,13H2,1-3H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 248.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 82131112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).