1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one

C12H14N4O — CID 116549596

IUPAC1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCn1ncnc1CC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H14N4O/c1-16-12(14-8-15-16)7-11(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7,13H2,1H3
InChIKeyMOXYBSLQQDBXSQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.75
Rot. Bonds4

About 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one

1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one (PubChem CID 116549596) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
PubChem CID116549596
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
SMILESCn1ncnc1CC(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H14N4O/c1-16-12(14-8-15-16)7-11(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7,13H2,1H3
InChIKeyMOXYBSLQQDBXSQ-UHFFFAOYSA-N
XLogP0.75
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116577742
1-(2-aminoethoxy)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116591027
3-amino-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116551792
5,5,5-trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 79952995
1-(4-aminophenyl)-3-bromopropan-2-one
CID 130951601
4-amino-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-one
CID 116608862
1-(4-bromophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66057055
5-(methylamino)-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116555705
1-amino-3-(2-methyl-1,2,4-triazol-3-yl)-1-thiophen-2-ylpropan-2-one
CID 116601651
1-(2-amino-4-bromophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116591896
1-[1-(aminomethyl)cyclohexyl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 116614448
1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116581918

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The IUPAC name of 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one (CID 116549596) is 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The canonical SMILES for 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one is Cn1ncnc1CC(=O)Cc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
The InChIKey is MOXYBSLQQDBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-16-12(14-8-15-16)7-11(17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7,13H2,1H3.
What are the key properties of 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one?
1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one has a molecular weight of 230.27 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one is sourced from PubChem (CID 116549596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).