3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one

C10H15N3O — CID 103446445

IUPAC3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
SMILESC=C(C)C(=O)Cc1ncnn1CCC
InChIInChI=1S/C10H15N3O/c1-4-5-13-10(11-7-12-13)6-9(14)8(2)3/h7H,2,4-6H2,1,3H3
InChIKeyZMOUBANXBCJECZ-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.38
Rot. Bonds5

About 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one

3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one (PubChem CID 103446445) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
PubChem CID103446445
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
SMILESC=C(C)C(=O)Cc1ncnn1CCC
InChIInChI=1S/C10H15N3O/c1-4-5-13-10(11-7-12-13)6-9(14)8(2)3/h7H,2,4-6H2,1,3H3
InChIKeyZMOUBANXBCJECZ-UHFFFAOYSA-N
XLogP1.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-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

1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-one
CID 115779985
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454304
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
1-cyclopropyl-1-hydroxy-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 103455915
ethyl 4-oxo-5-(2-propyl-1,2,4-triazol-3-yl)pentanoate
CID 112744630
1-(1,5-dimethylpyrazol-4-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112177
3-(aminomethyl)-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116610858
1-(4-chloro-2,5-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 115780095
6-amino-5-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116607530
1-(2-propyl-1,2,4-triazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214219

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one?
The IUPAC name of 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one (CID 103446445) is 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one?
The canonical SMILES for 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one is C=C(C)C(=O)Cc1ncnn1CCC.
What is the InChIKey of 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one?
The InChIKey is ZMOUBANXBCJECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O/c1-4-5-13-10(11-7-12-13)6-9(14)8(2)3/h7H,2,4-6H2,1,3H3.
What are the key properties of 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one?
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one has a molecular weight of 193.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one is sourced from PubChem (CID 103446445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).