5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one

C10H12N4O2 — CID 136999549

IUPAC5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(CN)[nH]c2=O)cc1
InChIInChI=1S/C10H12N4O2/c1-16-8-4-2-7(3-5-8)14-10(15)12-9(6-11)13-14/h2-5H,6,11H2,1H3,(H,12,13,15)
InChIKeyGMZVISVWPHRVRA-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.03
Rot. Bonds3

About 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one

5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 136999549) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
PubChem CID136999549
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2nc(CN)[nH]c2=O)cc1
InChIInChI=1S/C10H12N4O2/c1-16-8-4-2-7(3-5-8)14-10(15)12-9(6-11)13-14/h2-5H,6,11H2,1H3,(H,12,13,15)
InChIKeyGMZVISVWPHRVRA-UHFFFAOYSA-N
XLogP0.03
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-(3-chlorophenyl)-4H-1,2,4-triazol-3-one
CID 136999615
5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 136999576
2-(4-methoxyphenyl)-5-pyridin-2-yl-4H-1,2,4-triazol-3-one
CID 136863153
5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one
CID 137299467
5-(2-hydroxyethyl)-2-(4-methylphenyl)-4H-1,2,4-triazol-3-one
CID 136999531
1-(4-methoxyphenyl)-4-methyltetrazol-5-one
CID 139194376
5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one
CID 135720083
[5-bromo-1-(4-methoxyphenyl)pyrazol-4-yl]methanamine
CID 115051853
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
6-chloro-2-(4-methoxyphenyl)pyridazin-3-one
CID 824695
2-(4-methoxyphenyl)-5-[1-(2-methylbenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-one
CID 137299270
2-(4-methoxyphenyl)-4-[6-[1-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-4-yl]hexyl]-1,2,4-triazol-3-one
CID 155809416

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one (CID 136999549) is 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is COc1ccc(-n2nc(CN)[nH]c2=O)cc1.
What is the InChIKey of 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is GMZVISVWPHRVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-16-8-4-2-7(3-5-8)14-10(15)12-9(6-11)13-14/h2-5H,6,11H2,1H3,(H,12,13,15).
What are the key properties of 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one?
5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 220.23 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(4-methoxyphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136999549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).