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

C8H12N4O — CID 43698732

IUPACN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1nncn1C
InChIInChI=1S/C8H12N4O/c1-4-7(13)10-6(2)8-11-9-5-12(8)3/h4-6H,1H2,2-3H3,(H,10,13)
InChIKeyGTMGPKRYLQHHNJ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.18
Rot. Bonds3

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

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (PubChem CID 43698732) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
PubChem CID43698732
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC NameN-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1nncn1C
InChIInChI=1S/C8H12N4O/c1-4-7(13)10-6(2)8-11-9-5-12(8)3/h4-6H,1H2,2-3H3,(H,10,13)
InChIKeyGTMGPKRYLQHHNJ-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
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-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (CID 43698732) is N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is C=CC(=O)NC(C)c1nncn1C.
What is the InChIKey of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is GTMGPKRYLQHHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-4-7(13)10-6(2)8-11-9-5-12(8)3/h4-6H,1H2,2-3H3,(H,10,13).
What are the key properties of N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide has a molecular weight of 180.21 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 43698732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).