(E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide

C12H12N4O — CID 946304

IUPAC(E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccccc2)n[nH]1
InChIInChI=1S/C12H12N4O/c1-9-13-12(16-15-9)14-11(17)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14,15,16,17)/b8-7+
InChIKeyPYAVLKPKMQHZNE-BQYQJAHWSA-N
MW228.26 g/mol
LogP1.77
Rot. Bonds3

About (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide

(E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide (PubChem CID 946304) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
PubChem CID946304
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name(E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccccc2)n[nH]1
InChIInChI=1S/C12H12N4O/c1-9-13-12(16-15-9)14-11(17)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14,15,16,17)/b8-7+
InChIKeyPYAVLKPKMQHZNE-BQYQJAHWSA-N
XLogP1.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide (CID 946304) is (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide is Cc1nc(NC(=O)/C=C/c2ccccc2)n[nH]1.
What is the InChIKey of (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
The InChIKey is PYAVLKPKMQHZNE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12N4O/c1-9-13-12(16-15-9)14-11(17)8-7-10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14,15,16,17)/b8-7+.
What are the key properties of (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide?
(E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide has a molecular weight of 228.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 946304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).