N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

C7H10N4O — CID 61003321

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nncn1C
InChIInChI=1S/C7H10N4O/c1-3-7(12)8-4-6-10-9-5-11(6)2/h3,5H,1,4H2,2H3,(H,8,12)
InChIKeyGXNQHPOKECVUJN-UHFFFAOYSA-N
MW166.18 g/mol
LogP-0.38
Rot. Bonds3

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 61003321) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID61003321
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nncn1C
InChIInChI=1S/C7H10N4O/c1-3-7(12)8-4-6-10-9-5-11(6)2/h3,5H,1,4H2,2H3,(H,8,12)
InChIKeyGXNQHPOKECVUJN-UHFFFAOYSA-N
XLogP-0.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
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 N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 61003321) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide is C=CC(=O)NCc1nncn1C.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is GXNQHPOKECVUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O/c1-3-7(12)8-4-6-10-9-5-11(6)2/h3,5H,1,4H2,2H3,(H,8,12).
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 166.18 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 61003321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).