ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H31N5O3S — CID 55396364

IUPACethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCCc2nnc(SC)n2C2CCCC2)c1C
InChIInChI=1S/C21H31N5O3S/c1-5-29-20(28)17-13(2)18(23-14(17)3)19(27)22-12-8-11-16-24-25-21(30-4)26(16)15-9-6-7-10-15/h15,23H,5-12H2,1-4H3,(H,22,27)
InChIKeyNACRHZFPDCTRTJ-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.60
Rot. Bonds9

About ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55396364) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55396364
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Nameethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NCCCc2nnc(SC)n2C2CCCC2)c1C
InChIInChI=1S/C21H31N5O3S/c1-5-29-20(28)17-13(2)18(23-14(17)3)19(27)22-12-8-11-16-24-25-21(30-4)26(16)15-9-6-7-10-15/h15,23H,5-12H2,1-4H3,(H,22,27)
InChIKeyNACRHZFPDCTRTJ-UHFFFAOYSA-N
XLogP3.60
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55396364) is ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NCCCc2nnc(SC)n2C2CCCC2)c1C.
What is the InChIKey of ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NACRHZFPDCTRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-5-29-20(28)17-13(2)18(23-14(17)3)19(27)22-12-8-11-16-24-25-21(30-4)26(16)15-9-6-7-10-15/h15,23H,5-12H2,1-4H3,(H,22,27).
What are the key properties of ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 433.58 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55396364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).