2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

C22H22ClN5O2S — CID 46673597

IUPAC2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2C2CC2)c1
InChIInChI=1S/C22H22ClN5O2S/c1-13-6-9-17(11-19(13)23)25-20(30)12-31-22-27-26-21(15-7-8-15)28(22)18-5-3-4-16(10-18)24-14(2)29/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyHIKKSYXBOIISLY-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.80
Rot. Bonds7

About 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 46673597) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID46673597
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2C2CC2)c1
InChIInChI=1S/C22H22ClN5O2S/c1-13-6-9-17(11-19(13)23)25-20(30)12-31-22-27-26-21(15-7-8-15)28(22)18-5-3-4-16(10-18)24-14(2)29/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyHIKKSYXBOIISLY-UHFFFAOYSA-N
XLogP4.80
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
3-[[2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 30862925
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 33368816
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 33372841
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 45010658
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 46594038
N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30862868
N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33373122
N-[3-[3-cyclopropyl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30863025
N-[3-[3-cyclopropyl-5-[2-(2,5-dichlorophenyl)-2-hydroxyethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 55833002
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 33368720
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 46673597) is 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is CC(=O)Nc1cccc(-n2c(SCC(=O)Nc3ccc(C)c(Cl)c3)nnc2C2CC2)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is HIKKSYXBOIISLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-13-6-9-17(11-19(13)23)25-20(30)12-31-22-27-26-21(15-7-8-15)28(22)18-5-3-4-16(10-18)24-14(2)29/h3-6,9-11,15H,7-8,12H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 455.97 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 46673597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).