3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide

C22H23N5O2S — CID 42279692

IUPAC3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C22H23N5O2S/c1-15-7-9-16(10-8-15)21-24-25-22(30)27(21)13-11-19(28)23-17-4-2-5-18(14-17)26-12-3-6-20(26)29/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H,23,28)(H,25,30)
InChIKeyAPPRWLLHDNPUBU-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.07
Rot. Bonds6

About 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide (PubChem CID 42279692) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
PubChem CID42279692
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C22H23N5O2S/c1-15-7-9-16(10-8-15)21-24-25-22(30)27(21)13-11-19(28)23-17-4-2-5-18(14-17)26-12-3-6-20(26)29/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H,23,28)(H,25,30)
InChIKeyAPPRWLLHDNPUBU-UHFFFAOYSA-N
XLogP4.07
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide (CID 42279692) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
The InChIKey is APPRWLLHDNPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-15-7-9-16(10-8-15)21-24-25-22(30)27(21)13-11-19(28)23-17-4-2-5-18(14-17)26-12-3-6-20(26)29/h2,4-5,7-10,14H,3,6,11-13H2,1H3,(H,23,28)(H,25,30).
What are the key properties of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide?
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide has a molecular weight of 421.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide is sourced from PubChem (CID 42279692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).