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

C18H15Cl2N5O2S — CID 31510893

IUPACN-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C18H15Cl2N5O2S/c1-11(26)22-16-6-5-13(8-15(16)20)23-17(27)9-28-18-24-21-10-25(18)14-4-2-3-12(19)7-14/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27)
InChIKeyOTLSABANDVOLGL-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.26
Rot. Bonds6

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

N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 31510893) has the molecular formula C18H15Cl2N5O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID31510893
Molecular FormulaC18H15Cl2N5O2S
Molecular Weight436.32 g/mol
Exact Mass435.03
IUPAC NameN-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C18H15Cl2N5O2S/c1-11(26)22-16-6-5-13(8-15(16)20)23-17(27)9-28-18-24-21-10-25(18)14-4-2-3-12(19)7-14/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27)
InChIKeyOTLSABANDVOLGL-UHFFFAOYSA-N
XLogP4.26
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602
N-(3-acetylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568552
N-(2-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568574
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24668579
4-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 40568659
N-(1,3-benzodioxol-5-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568593
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 55569442
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 86923810
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]acetamide
CID 32578422
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 31510893) is N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OTLSABANDVOLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S/c1-11(26)22-16-6-5-13(8-15(16)20)23-17(27)9-28-18-24-21-10-25(18)14-4-2-3-12(19)7-14/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.32 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-chlorophenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 31510893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).