N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide

C18H18N4O2S — CID 71961233

IUPACN-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
SMILESCn1c(-c2cccs2)nn(CCNC(=O)C=Cc2ccccc2)c1=O
InChIInChI=1S/C18H18N4O2S/c1-21-17(15-8-5-13-25-15)20-22(18(21)24)12-11-19-16(23)10-9-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,19,23)
InChIKeyXEMKHVCPOKFRND-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.14
Rot. Bonds6

About N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide

N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide (PubChem CID 71961233) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
PubChem CID71961233
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
SMILESCn1c(-c2cccs2)nn(CCNC(=O)C=Cc2ccccc2)c1=O
InChIInChI=1S/C18H18N4O2S/c1-21-17(15-8-5-13-25-15)20-22(18(21)24)12-11-19-16(23)10-9-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,19,23)
InChIKeyXEMKHVCPOKFRND-UHFFFAOYSA-N
XLogP2.14
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 90541708
(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide
CID 121078617
N-[2-[3-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-6-oxopyridazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 75278663
1-(2-chlorophenyl)-3-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 121078346
(E)-N-[2-(5-methyl-6-oxopyrimidin-1-yl)ethyl]-3-phenylprop-2-enamide
CID 121121239
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[2-(5-methyl-3-pyridin-3-ylpyrazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 171130626
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 90541658
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 90541851
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide (CID 71961233) is N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide is Cn1c(-c2cccs2)nn(CCNC(=O)C=Cc2ccccc2)c1=O.
What is the InChIKey of N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide?
The InChIKey is XEMKHVCPOKFRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-21-17(15-8-5-13-25-15)20-22(18(21)24)12-11-19-16(23)10-9-14-6-3-2-4-7-14/h2-10,13H,11-12H2,1H3,(H,19,23).
What are the key properties of N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide?
N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide has a molecular weight of 354.44 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71961233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).