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

C12H16N4O — CID 82128879

IUPAC2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(-c2nnc(CCN)n2C)cc1
InChIInChI=1S/C12H16N4O/c1-16-11(7-8-13)14-15-12(16)9-3-5-10(17-2)6-4-9/h3-6H,7-8,13H2,1-2H3
InChIKeyXTGRRLYTCMASIY-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.99
Rot. Bonds4

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

2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine (PubChem CID 82128879) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine
PubChem CID82128879
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1ccc(-c2nnc(CCN)n2C)cc1
InChIInChI=1S/C12H16N4O/c1-16-11(7-8-13)14-15-12(16)9-3-5-10(17-2)6-4-9/h3-6H,7-8,13H2,1-2H3
InChIKeyXTGRRLYTCMASIY-UHFFFAOYSA-N
XLogP0.99
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-amine
CID 35754869
2-[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 56706277
5-(4-methoxyphenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 83888228
[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 82131112
2-[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82071880
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazole
CID 70332319
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7870112
7-methoxy-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]phthalazin-1-amine
CID 167763853
3-(4-methoxyphenyl)-4-methyl-5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazole
CID 7435586
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7897450
methyl 2-[2-[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzoate
CID 151500164

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine (CID 82128879) is 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine is COc1ccc(-c2nnc(CCN)n2C)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is XTGRRLYTCMASIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-16-11(7-8-13)14-15-12(16)9-3-5-10(17-2)6-4-9/h3-6H,7-8,13H2,1-2H3.
What are the key properties of 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine?
2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 232.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 82128879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).