2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

C22H18ClN5OS2 — CID 55545825

IUPAC2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C22H18ClN5OS2/c23-17-4-1-5-19(11-17)28-15-25-27-22(28)31-14-21(29)26-18-6-8-20(9-7-18)30-13-16-3-2-10-24-12-16/h1-12,15H,13-14H2,(H,26,29)
InChIKeyWKLKKCYCISCAKJ-UHFFFAOYSA-N
MW468.01 g/mol
LogP5.34
Rot. Bonds8

About 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide

2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (PubChem CID 55545825) has the molecular formula C22H18ClN5OS2 and a molecular weight of 468.01 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
PubChem CID55545825
Molecular FormulaC22H18ClN5OS2
Molecular Weight468.01 g/mol
Exact Mass467.06
IUPAC Name2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccc(SCc2cccnc2)cc1
InChIInChI=1S/C22H18ClN5OS2/c23-17-4-1-5-19(11-17)28-15-25-27-22(28)31-14-21(29)26-18-6-8-20(9-7-18)30-13-16-3-2-10-24-12-16/h1-12,15H,13-14H2,(H,26,29)
InChIKeyWKLKKCYCISCAKJ-UHFFFAOYSA-N
XLogP5.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.01
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542410
4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 40568659
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1145634
N-(4-acetylphenyl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1145641
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31510893
N-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568593
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 46470535
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24668579
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide (CID 55545825) is 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccc(SCc2cccnc2)cc1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
The InChIKey is WKLKKCYCISCAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5OS2/c23-17-4-1-5-19(11-17)28-15-25-27-22(28)31-14-21(29)26-18-6-8-20(9-7-18)30-13-16-3-2-10-24-12-16/h1-12,15H,13-14H2,(H,26,29).
What are the key properties of 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide?
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide has a molecular weight of 468.01 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 55545825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).