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

C7H10N4O — CID 60983564

IUPAC(E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
SMILESC/C=C/C(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H10N4O/c1-2-3-7(12)8-4-6-9-5-10-11-6/h2-3,5H,4H2,1H3,(H,8,12)(H,9,10,11)/b3-2+
InChIKeyFHAMVQCVPDJFIF-NSCUHMNNSA-N
MW166.18 g/mol
LogP-0.00
Rot. Bonds3

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

(E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide (PubChem CID 60983564) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
PubChem CID60983564
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC Name(E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide
SMILESC/C=C/C(=O)NCc1ncn[nH]1
InChIInChI=1S/C7H10N4O/c1-2-3-7(12)8-4-6-9-5-10-11-6/h2-3,5H,4H2,1H3,(H,8,12)(H,9,10,11)/b3-2+
InChIKeyFHAMVQCVPDJFIF-NSCUHMNNSA-N
XLogP-0.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.00
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-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide?
The IUPAC name of (E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide (CID 60983564) is (E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide.
What is the SMILES notation for (E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide?
The canonical SMILES for (E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide is C/C=C/C(=O)NCc1ncn[nH]1.
What is the InChIKey of (E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide?
The InChIKey is FHAMVQCVPDJFIF-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10N4O/c1-2-3-7(12)8-4-6-9-5-10-11-6/h2-3,5H,4H2,1H3,(H,8,12)(H,9,10,11)/b3-2+.
What are the key properties of (E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide?
(E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide has a molecular weight of 166.18 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1H-1,2,4-triazol-5-ylmethyl)but-2-enamide is sourced from PubChem (CID 60983564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).