(E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide

C9H14N4O — CID 60983051

IUPAC(E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide
SMILESCC/C=C(\C)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O/c1-3-4-7(2)9(14)10-5-8-11-6-12-13-8/h4,6H,3,5H2,1-2H3,(H,10,14)(H,11,12,13)/b7-4+
InChIKeyABLWRKKYAFOUPW-QPJJXVBHSA-N
MW194.24 g/mol
LogP0.78
Rot. Bonds4

About (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide

(E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide (PubChem CID 60983051) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide
PubChem CID60983051
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name(E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide
SMILESCC/C=C(\C)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H14N4O/c1-3-4-7(2)9(14)10-5-8-11-6-12-13-8/h4,6H,3,5H2,1-2H3,(H,10,14)(H,11,12,13)/b7-4+
InChIKeyABLWRKKYAFOUPW-QPJJXVBHSA-N
XLogP0.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.78
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)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide?
The IUPAC name of (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide (CID 60983051) is (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide?
The canonical SMILES for (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide is CC/C=C(\C)C(=O)NCc1ncn[nH]1.
What is the InChIKey of (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide?
The InChIKey is ABLWRKKYAFOUPW-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H14N4O/c1-3-4-7(2)9(14)10-5-8-11-6-12-13-8/h4,6H,3,5H2,1-2H3,(H,10,14)(H,11,12,13)/b7-4+.
What are the key properties of (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide?
(E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide has a molecular weight of 194.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pent-2-enamide is sourced from PubChem (CID 60983051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).