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

C12H16N4O — CID 62950738

IUPAC2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1cccc(Cc2nc(CCN)n[nH]2)c1
InChIInChI=1S/C12H16N4O/c1-17-10-4-2-3-9(7-10)8-12-14-11(5-6-13)15-16-12/h2-4,7H,5-6,8,13H2,1H3,(H,14,15,16)
InChIKeyZODOWQKQOPVJPG-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.91
Rot. Bonds5

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

2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 62950738) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID62950738
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCOc1cccc(Cc2nc(CCN)n[nH]2)c1
InChIInChI=1S/C12H16N4O/c1-17-10-4-2-3-9(7-10)8-12-14-11(5-6-13)15-16-12/h2-4,7H,5-6,8,13H2,1H3,(H,14,15,16)
InChIKeyZODOWQKQOPVJPG-UHFFFAOYSA-N
XLogP0.91
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 61262732
4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090454
2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 96663708
1-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792806
[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600800
3-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazole
CID 82076606
2,5-dimethoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090469
2-(3-methoxyphenyl)ethanamine;tetrabromoplumbane
CID 175411262
2-[5-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 62951887
[2-[(3-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]methanamine
CID 79004539
6-methoxy-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 65017876
ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264437

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 62950738) is 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine is COc1cccc(Cc2nc(CCN)n[nH]2)c1.
What is the InChIKey of 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is ZODOWQKQOPVJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-17-10-4-2-3-9(7-10)8-12-14-11(5-6-13)15-16-12/h2-4,7H,5-6,8,13H2,1H3,(H,14,15,16).
What are the key properties of 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine?
2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 232.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 62950738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).