5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione

C20H22ClN5S — CID 24563755

IUPAC5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccc(Cl)cc2)nn(CN2CCCC2c2cccnc2)c1=S
InChIInChI=1S/C20H22ClN5S/c1-2-25-19(15-7-9-17(21)10-8-15)23-26(20(25)27)14-24-12-4-6-18(24)16-5-3-11-22-13-16/h3,5,7-11,13,18H,2,4,6,12,14H2,1H3
InChIKeyNLJOTYWGZQRZEV-UHFFFAOYSA-N
MW399.95 g/mol
LogP4.94
Rot. Bonds5

About 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 24563755) has the molecular formula C20H22ClN5S and a molecular weight of 399.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID24563755
Molecular FormulaC20H22ClN5S
Molecular Weight399.95 g/mol
Exact Mass399.13
IUPAC Name5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccc(Cl)cc2)nn(CN2CCCC2c2cccnc2)c1=S
InChIInChI=1S/C20H22ClN5S/c1-2-25-19(15-7-9-17(21)10-8-15)23-26(20(25)27)14-24-12-4-6-18(24)16-5-3-11-22-13-16/h3,5,7-11,13,18H,2,4,6,12,14H2,1H3
InChIKeyNLJOTYWGZQRZEV-UHFFFAOYSA-N
XLogP4.94
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.95
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)-4-phenyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 24563781
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11925226
2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 24563715
4-propyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24563785
5-(tert-butylamino)-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 24563808
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
CID 67495346
4-cyclohexyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thione
CID 24563721
2-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 51644910
3-[1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]pyridine
CID 136542565
3-(1-methylpyrrolidin-2-yl)pyridine;propane
CID 91386217
5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 42933978

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 24563755) is 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione is CCn1c(-c2ccc(Cl)cc2)nn(CN2CCCC2c2cccnc2)c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is NLJOTYWGZQRZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5S/c1-2-25-19(15-7-9-17(21)10-8-15)23-26(20(25)27)14-24-12-4-6-18(24)16-5-3-11-22-13-16/h3,5,7-11,13,18H,2,4,6,12,14H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 399.95 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-ethyl-2-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 24563755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).