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

C8H12N4O — CID 130909096

IUPACN-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1ncn(C)n1
InChIInChI=1S/C8H12N4O/c1-4-7(13)10-6(2)8-9-5-12(3)11-8/h4-6H,1H2,2-3H3,(H,10,13)
InChIKeyUBCKAMXZRZJIBZ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.18
Rot. Bonds3

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

N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (PubChem CID 130909096) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
PubChem CID130909096
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC NameN-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
SMILESC=CC(=O)NC(C)c1ncn(C)n1
InChIInChI=1S/C8H12N4O/c1-4-7(13)10-6(2)8-9-5-12(3)11-8/h4-6H,1H2,2-3H3,(H,10,13)
InChIKeyUBCKAMXZRZJIBZ-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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Related Compounds

N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
CID 167843954
N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide
CID 155944159
N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 167887556
N-[(1S)-1-(furan-3-yl)ethyl]prop-2-enamide
CID 166410284
N-(2-fluoroethyl)-1-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 166178218
N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]prop-2-enamide
CID 166406040
N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide
CID 139021125
N-[(1R)-1-thiophen-2-ylethyl]prop-2-enamide
CID 81408740
N-[(1S)-1-(3,5-difluorophenyl)ethyl]prop-2-enamide
CID 167781770
N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 154841316
N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 51346106
N-[1-(1-methylindazol-5-yl)ethyl]prop-2-enamide
CID 166428635

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The IUPAC name of N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide (CID 130909096) is N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is C=CC(=O)NC(C)c1ncn(C)n1.
What is the InChIKey of N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
The InChIKey is UBCKAMXZRZJIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-4-7(13)10-6(2)8-9-5-12(3)11-8/h4-6H,1H2,2-3H3,(H,10,13).
What are the key properties of N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide?
N-[1-(1-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-(1-methyl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 130909096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).