3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide

C22H24ClN5OS2 — CID 55482415

IUPAC3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCSc1nnc(N2CCCC2)n1-c1ccccc1Cl
InChIInChI=1S/C22H24ClN5OS2/c1-30-19-11-5-3-9-17(19)24-20(29)12-15-31-22-26-25-21(27-13-6-7-14-27)28(22)18-10-4-2-8-16(18)23/h2-5,8-11H,6-7,12-15H2,1H3,(H,24,29)
InChIKeyYATKRKPRUUXIBU-UHFFFAOYSA-N
MW474.06 g/mol
LogP5.36
Rot. Bonds8

About 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide

3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 55482415) has the molecular formula C22H24ClN5OS2 and a molecular weight of 474.06 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID55482415
Molecular FormulaC22H24ClN5OS2
Molecular Weight474.06 g/mol
Exact Mass473.11
IUPAC Name3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCSc1nnc(N2CCCC2)n1-c1ccccc1Cl
InChIInChI=1S/C22H24ClN5OS2/c1-30-19-11-5-3-9-17(19)24-20(29)12-15-31-22-26-25-21(27-13-6-7-14-27)28(22)18-10-4-2-8-16(18)23/h2-5,8-11H,6-7,12-15H2,1H3,(H,24,29)
InChIKeyYATKRKPRUUXIBU-UHFFFAOYSA-N
XLogP5.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.06
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16602173
2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 27763489
N'-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 27763398
(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081
N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24589685
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 134012279
N-(2-chlorophenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753243
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55846199
2-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 46691852
N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826226
1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 60585096

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (CID 55482415) is 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CCSc1nnc(N2CCCC2)n1-c1ccccc1Cl.
What is the InChIKey of 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is YATKRKPRUUXIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5OS2/c1-30-19-11-5-3-9-17(19)24-20(29)12-15-31-22-26-25-21(27-13-6-7-14-27)28(22)18-10-4-2-8-16(18)23/h2-5,8-11H,6-7,12-15H2,1H3,(H,24,29).
What are the key properties of 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 474.06 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 55482415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).