N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide

C12H12N4O — CID 139018846

IUPACN-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cn(C)nn2)c1
InChIInChI=1S/C12H12N4O/c1-3-12(17)13-10-6-4-5-9(7-10)11-8-16(2)15-14-11/h3-8H,1H2,2H3,(H,13,17)
InChIKeyITRHYKBCFIQMII-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.61
Rot. Bonds3

About N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide

N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide (PubChem CID 139018846) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
PubChem CID139018846
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC NameN-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cn(C)nn2)c1
InChIInChI=1S/C12H12N4O/c1-3-12(17)13-10-6-4-5-9(7-10)11-8-16(2)15-14-11/h3-8H,1H2,2H3,(H,13,17)
InChIKeyITRHYKBCFIQMII-UHFFFAOYSA-N
XLogP1.61
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.61
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-[3-[[4-(1-methyltriazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 129318031
(E)-3-hydroxy-N-[3-(1-methyltriazol-4-yl)phenyl]-2-nitrosobut-2-enamide
CID 166845130
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
2-[1-(methylsulfanylmethyl)cyclopropyl]-N-[3-(1-methyltriazol-4-yl)phenyl]acetamide
CID 136554126
1-[4-(benzotriazol-1-yl)phenyl]-3-[3-(1-methyltriazol-4-yl)phenyl]urea
CID 167981173
N-[3-[2-amino-6-(methylamino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 90190210
N-[3-[6-(methylamino)naphthalen-2-yl]phenyl]prop-2-enamide
CID 162526691
1-methyl-N-(3-pyrimidin-5-ylphenyl)triazole-4-carboxamide
CID 110461980
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
3-(1-methyltriazol-4-yl)aniline
CID 89194018
N-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)-1-methyltriazole-4-carboxamide
CID 122285134
3-bromo-1-(3-chloro-2-pyridinyl)-N-[3-(1-methyltriazol-4-yl)phenyl]pyrazole-5-carboxamide
CID 154868706

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide (CID 139018846) is N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cn(C)nn2)c1.
What is the InChIKey of N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide?
The InChIKey is ITRHYKBCFIQMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-3-12(17)13-10-6-4-5-9(7-10)11-8-16(2)15-14-11/h3-8H,1H2,2H3,(H,13,17).
What are the key properties of N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide?
N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 228.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyltriazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 139018846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).