(Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one

C14H18N6O2 — CID 158593878

IUPAC(Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/n1cnc(C)n1.CC(=O)/C=C\n1cnc(C)n1
InChIInChI=1S/2C7H9N3O/c2*1-6(11)3-4-10-5-8-7(2)9-10/h2*3-5H,1-2H3/b4-3+;4-3-
InChIKeyHUTWHCIVWQOTLR-YXTPZADFSA-N
MW302.34 g/mol
LogP1.29
Rot. Bonds4

About (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one

(Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one (PubChem CID 158593878) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one
PubChem CID158593878
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name(Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/n1cnc(C)n1.CC(=O)/C=C\n1cnc(C)n1
InChIInChI=1S/2C7H9N3O/c2*1-6(11)3-4-10-5-8-7(2)9-10/h2*3-5H,1-2H3/b4-3+;4-3-
InChIKeyHUTWHCIVWQOTLR-YXTPZADFSA-N
XLogP1.29
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one?
The IUPAC name of (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one (CID 158593878) is (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one is CC(=O)/C=C/n1cnc(C)n1.CC(=O)/C=C\n1cnc(C)n1.
What is the InChIKey of (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one?
The InChIKey is HUTWHCIVWQOTLR-YXTPZADFSA-N. The full InChI is InChI=1S/2C7H9N3O/c2*1-6(11)3-4-10-5-8-7(2)9-10/h2*3-5H,1-2H3/b4-3+;4-3-.
What are the key properties of (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one?
(Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one has a molecular weight of 302.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one;(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one is sourced from PubChem (CID 158593878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).