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

C21H22ClN5OS2 — CID 27767416

IUPAC2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C21H22ClN5OS2/c1-29-18-9-5-7-16(13-18)23-19(28)14-30-21-25-24-20(26-10-2-3-11-26)27(21)17-8-4-6-15(22)12-17/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,23,28)
InChIKeyRTAJGGZTMMRWLW-UHFFFAOYSA-N
MW460.03 g/mol
LogP4.97
Rot. Bonds7

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

2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 27767416) has the molecular formula C21H22ClN5OS2 and a molecular weight of 460.03 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID27767416
Molecular FormulaC21H22ClN5OS2
Molecular Weight460.03 g/mol
Exact Mass459.10
IUPAC Name2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)c1
InChIInChI=1S/C21H22ClN5OS2/c1-29-18-9-5-7-16(13-18)23-19(28)14-30-21-25-24-20(26-10-2-3-11-26)27(21)17-8-4-6-15(22)12-17/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,23,28)
InChIKeyRTAJGGZTMMRWLW-UHFFFAOYSA-N
XLogP4.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.03
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 46826691
N-(3-methylsulfanylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626967
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55863829
3-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55482046
N-(2,6-dichlorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27778728
N-(benzylcarbamoyl)-2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27767497
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclopentyl)acetamide
CID 27767559
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 46826795
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 5042062
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 42411496
N-(3-fluorophenyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762460
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 27767416) is 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is RTAJGGZTMMRWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS2/c1-29-18-9-5-7-16(13-18)23-19(28)14-30-21-25-24-20(26-10-2-3-11-26)27(21)17-8-4-6-15(22)12-17/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,23,28).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 460.03 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 27767416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).