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

C12H16N4O2 — CID 102654953

IUPAC3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1-c1cccc(OC)c1
InChIInChI=1S/C12H16N4O2/c1-3-10(13)11-14-15-12(17)16(11)8-5-4-6-9(7-8)18-2/h4-7,10H,3,13H2,1-2H3,(H,15,17)
InChIKeyFZNUQFDDICYGET-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.98
Rot. Bonds4

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

3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 102654953) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID102654953
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1-c1cccc(OC)c1
InChIInChI=1S/C12H16N4O2/c1-3-10(13)11-14-15-12(17)16(11)8-5-4-6-9(7-8)18-2/h4-7,10H,3,13H2,1-2H3,(H,15,17)
InChIKeyFZNUQFDDICYGET-UHFFFAOYSA-N
XLogP0.98
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102654956
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100
3-[(1S)-1-aminopropyl]-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 102655035
3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50956867
3-[3-[(1S,2S)-1-amino-2-methylbutyl]-5-oxo-1H-1,2,4-triazol-4-yl]benzonitrile
CID 102655137
4-(3-methoxyphenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 26435609
3-(1-aminoethyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 81480456
3-(1-aminopropyl)-4-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 102654948
3-[(1S)-1,5-diaminopentyl]-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 102655086
3-[(1S)-1-amino-3-methylbutyl]-4-(4-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102655171
4-(2,4-dimethoxyphenyl)-3-(1-methoxyethyl)-1H-1,2,4-triazol-5-one
CID 50983435
2-butan-2-ylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 23966036

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one (CID 102654953) is 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one is CCC(N)c1n[nH]c(=O)n1-c1cccc(OC)c1.
What is the InChIKey of 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is FZNUQFDDICYGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-10(13)11-14-15-12(17)16(11)8-5-4-6-9(7-8)18-2/h4-7,10H,3,13H2,1-2H3,(H,15,17).
What are the key properties of 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one?
3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 248.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).