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

C7H9N3O — CID 139617549

IUPAC2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)n1cnc(C)n1
InChIInChI=1S/C7H9N3O/c1-5(2)7(11)10-4-8-6(3)9-10/h4H,1H2,2-3H3
InChIKeyUSUUAMJADUHILI-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.80
Rot. Bonds1

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

2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 139617549) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID139617549
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)n1cnc(C)n1
InChIInChI=1S/C7H9N3O/c1-5(2)7(11)10-4-8-6(3)9-10/h4H,1H2,2-3H3
InChIKeyUSUUAMJADUHILI-UHFFFAOYSA-N
XLogP0.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one (CID 139617549) is 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one is C=C(C)C(=O)n1cnc(C)n1.
What is the InChIKey of 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is USUUAMJADUHILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-5(2)7(11)10-4-8-6(3)9-10/h4H,1H2,2-3H3.
What are the key properties of 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one?
2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 151.17 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 139617549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).