1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one

C13H16N4O2 — CID 753275

IUPAC1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N
InChIInChI=1S/C13H16N4O2/c1-3-4-11(18)17-13(14)15-12(16-17)9-5-7-10(19-2)8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyUQEBKUFDCAZKBC-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.98
Rot. Bonds4

About 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one

1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 753275) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one
PubChem CID753275
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N
InChIInChI=1S/C13H16N4O2/c1-3-4-11(18)17-13(14)15-12(16-17)9-5-7-10(19-2)8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyUQEBKUFDCAZKBC-UHFFFAOYSA-N
XLogP1.98
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 605283
5-(4-Methoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 781002
N-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 10014953
5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-amine
CID 652386
5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 3239895
1-(ethylsulfonyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 828746
1-acetyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753273
1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753280
1-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine
CID 753284
1-(3,4-dimethoxybenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 975107
1-butyryl-N,N'-bis(4-methoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
CID 2236561
3-(4-methoxyphenyl)-N,N-dimethyl-5-(methylthio)-1H-1,2,4-triazole-1-carboxamide
CID 11150497

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one (CID 753275) is 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2ccc(OC)cc2)nc1N.
What is the InChIKey of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is UQEBKUFDCAZKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-4-11(18)17-13(14)15-12(16-17)9-5-7-10(19-2)8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one?
1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 260.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 753275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).