2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

C21H22ClN5OS — CID 46403299

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H22ClN5OS/c22-17-8-6-16(7-9-17)20-24-25-21(29)27(20)14-19(28)23-12-15-10-11-26(13-15)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,23,28)(H,25,29)
InChIKeyLFWGVNCIDOPJAE-UHFFFAOYSA-N
MW427.96 g/mol
LogP3.90
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (PubChem CID 46403299) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
PubChem CID46403299
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C21H22ClN5OS/c22-17-8-6-16(7-9-17)20-24-25-21(29)27(20)14-19(28)23-12-15-10-11-26(13-15)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,23,28)(H,25,29)
InChIKeyLFWGVNCIDOPJAE-UHFFFAOYSA-N
XLogP3.90
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.90
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

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 94382297
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 27758281
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 94382188
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538474
N-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 94812810
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554314
N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 94799317
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
N'-[2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]-2-hydroxybenzohydrazide
CID 27698436
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55438106
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 27515071

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide (CID 46403299) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
The InChIKey is LFWGVNCIDOPJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c22-17-8-6-16(7-9-17)20-24-25-21(29)27(20)14-19(28)23-12-15-10-11-26(13-15)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,23,28)(H,25,29).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide has a molecular weight of 427.96 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 46403299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).