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

C16H11ClN6OS2 — CID 31677869

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)Nc1cccc2nsnc12
InChIInChI=1S/C16H11ClN6OS2/c17-10-3-1-4-11(7-10)23-9-18-20-16(23)25-8-14(24)19-12-5-2-6-13-15(12)22-26-21-13/h1-7,9H,8H2,(H,19,24)
InChIKeyUFNYETIYYZHIFD-UHFFFAOYSA-N
MW402.89 g/mol
LogP3.66
Rot. Bonds5

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

N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 31677869) has the molecular formula C16H11ClN6OS2 and a molecular weight of 402.89 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID31677869
Molecular FormulaC16H11ClN6OS2
Molecular Weight402.89 g/mol
Exact Mass402.01
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1cccc(Cl)c1)Nc1cccc2nsnc12
InChIInChI=1S/C16H11ClN6OS2/c17-10-3-1-4-11(7-10)23-9-18-20-16(23)25-8-14(24)19-12-5-2-6-13-15(12)22-26-21-13/h1-7,9H,8H2,(H,19,24)
InChIKeyUFNYETIYYZHIFD-UHFFFAOYSA-N
XLogP3.66
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,1,3-benzothiadiazol-4-yl)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 43026580
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-(2-propan-2-ylphenyl)acetamide
CID 40568627
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 40568633
N-(2-chloro-4-methylphenyl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40568602
N-(2,1,3-benzothiadiazol-4-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 30684087
N-(2,1,3-benzothiadiazol-4-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 3442292
N-(2,1,3-benzothiadiazol-4-yl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4600027
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
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86927103
N-(5-chloro-2-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4794820

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 31677869) is N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UFNYETIYYZHIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6OS2/c17-10-3-1-4-11(7-10)23-9-18-20-16(23)25-8-14(24)19-12-5-2-6-13-15(12)22-26-21-13/h1-7,9H,8H2,(H,19,24).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 402.89 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 31677869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).