[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

C21H22N4O3S — CID 46509385

IUPAC[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(OC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)C(=O)NC1CCCC1
InChIInChI=1S/C21H22N4O3S/c1-14(20(26)22-15-8-5-6-9-15)28-21(27)18-23-19(17-12-7-13-29-17)25(24-18)16-10-3-2-4-11-16/h2-4,7,10-15H,5-6,8-9H2,1H3,(H,22,26)
InChIKeyJEQCRCUJCCEDLV-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.60
Rot. Bonds6

About [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (PubChem CID 46509385) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
PubChem CID46509385
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
SMILESCC(OC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)C(=O)NC1CCCC1
InChIInChI=1S/C21H22N4O3S/c1-14(20(26)22-15-8-5-6-9-15)28-21(27)18-23-19(17-12-7-13-29-17)25(24-18)16-10-3-2-4-11-16/h2-4,7,10-15H,5-6,8-9H2,1H3,(H,22,26)
InChIKeyJEQCRCUJCCEDLV-UHFFFAOYSA-N
XLogP3.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 55518649
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 7457580
[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
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214597
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557147
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509718
[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-[(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
(2R)-N-cyclopentyl-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2632233
N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate (CID 46509385) is [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is CC(OC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)C(=O)NC1CCCC1.
What is the InChIKey of [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
The InChIKey is JEQCRCUJCCEDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14(20(26)22-15-8-5-6-9-15)28-21(27)18-23-19(17-12-7-13-29-17)25(24-18)16-10-3-2-4-11-16/h2-4,7,10-15H,5-6,8-9H2,1H3,(H,22,26).
What are the key properties of [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate?
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopentylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 46509385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).