N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

C8H12N4O — CID 130774747

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nnc(C)n1C
InChIInChI=1S/C8H12N4O/c1-4-8(13)9-5-7-11-10-6(2)12(7)3/h4H,1,5H2,2-3H3,(H,9,13)
InChIKeyLQSYBLKLXKYVJU-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.07
Rot. Bonds3

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 130774747) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID130774747
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1nnc(C)n1C
InChIInChI=1S/C8H12N4O/c1-4-8(13)9-5-7-11-10-6(2)12(7)3/h4H,1,5H2,2-3H3,(H,9,13)
InChIKeyLQSYBLKLXKYVJU-UHFFFAOYSA-N
XLogP-0.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.07
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 130774747) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide is C=CC(=O)NCc1nnc(C)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is LQSYBLKLXKYVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-4-8(13)9-5-7-11-10-6(2)12(7)3/h4H,1,5H2,2-3H3,(H,9,13).
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 180.21 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 130774747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).