(E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one

C8H11N3O — CID 118401854

IUPAC(E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/Cn1cnnc1C
InChIInChI=1S/C8H11N3O/c1-7(12)4-3-5-11-6-9-10-8(11)2/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyYUVCCNSGIMEQKE-ONEGZZNKSA-N
MW165.20 g/mol
LogP0.73
Rot. Bonds3

About (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one

(E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one (PubChem CID 118401854) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one
PubChem CID118401854
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name(E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/Cn1cnnc1C
InChIInChI=1S/C8H11N3O/c1-7(12)4-3-5-11-6-9-10-8(11)2/h3-4,6H,5H2,1-2H3/b4-3+
InChIKeyYUVCCNSGIMEQKE-ONEGZZNKSA-N
XLogP0.73
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.73
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 (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one (CID 118401854) is (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one is CC(=O)/C=C/Cn1cnnc1C.
What is the InChIKey of (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one?
The InChIKey is YUVCCNSGIMEQKE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11N3O/c1-7(12)4-3-5-11-6-9-10-8(11)2/h3-4,6H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one?
(E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one has a molecular weight of 165.20 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-methyl-1,2,4-triazol-4-yl)pent-3-en-2-one is sourced from PubChem (CID 118401854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).