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

C8H12N4O — CID 64510222

IUPACN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C8H12N4O/c1-4-8(13)12(3)5-7-9-6(2)10-11-7/h4H,1,5H2,2-3H3,(H,9,10,11)
InChIKeyCOPGRXAFYOAKNV-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.26
Rot. Bonds3

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

N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (PubChem CID 64510222) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
PubChem CID64510222
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC NameN-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C8H12N4O/c1-4-8(13)12(3)5-7-9-6(2)10-11-7/h4H,1,5H2,2-3H3,(H,9,10,11)
InChIKeyCOPGRXAFYOAKNV-UHFFFAOYSA-N
XLogP0.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
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 N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide (CID 64510222) is N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is C=CC(=O)N(C)Cc1n[nH]c(C)n1.
What is the InChIKey of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
The InChIKey is COPGRXAFYOAKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-4-8(13)12(3)5-7-9-6(2)10-11-7/h4H,1,5H2,2-3H3,(H,9,10,11).
What are the key properties of N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide?
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide has a molecular weight of 180.21 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 64510222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).