[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C19H20N4O3S — CID 55518649

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(C)NC(=O)C(C)OC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C19H20N4O3S/c1-12(2)20-18(24)13(3)26-19(25)16-21-17(15-10-7-11-27-15)23(22-16)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,20,24)
InChIKeyHUCACCQLNGDRLW-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.07
Rot. Bonds6

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 55518649) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID55518649
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(C)NC(=O)C(C)OC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C19H20N4O3S/c1-12(2)20-18(24)13(3)26-19(25)16-21-17(15-10-7-11-27-15)23(22-16)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,20,24)
InChIKeyHUCACCQLNGDRLW-UHFFFAOYSA-N
XLogP3.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509385
[1-(2-methylanilino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518065
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509384
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 46511945
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509718
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46519480
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 7457580
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55517663
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2458718

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 55518649) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is CC(C)NC(=O)C(C)OC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is HUCACCQLNGDRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-12(2)20-18(24)13(3)26-19(25)16-21-17(15-10-7-11-27-15)23(22-16)14-8-5-4-6-9-14/h4-13H,1-3H3,(H,20,24).
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 55518649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).