2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

C19H16ClN5OS2 — CID 1254594

IUPAC2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12
InChIInChI=1S/C19H16ClN5OS2/c1-2-16-22-23-19-25(16)24-18(28-19)12-3-7-14(8-4-12)21-17(26)11-27-15-9-5-13(20)6-10-15/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyWTUBRLSVHPJKPD-UHFFFAOYSA-N
MW429.96 g/mol
LogP4.80
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 1254594) has the molecular formula C19H16ClN5OS2 and a molecular weight of 429.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
PubChem CID1254594
Molecular FormulaC19H16ClN5OS2
Molecular Weight429.96 g/mol
Exact Mass429.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12
InChIInChI=1S/C19H16ClN5OS2/c1-2-16-22-23-19-25(16)24-18(28-19)12-3-7-14(8-4-12)21-17(26)11-27-15-9-5-13(20)6-10-15/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyWTUBRLSVHPJKPD-UHFFFAOYSA-N
XLogP4.80
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.96
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 1254594) is 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is CCc1nnc2sc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nn12.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The InChIKey is WTUBRLSVHPJKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS2/c1-2-16-22-23-19-25(16)24-18(28-19)12-3-7-14(8-4-12)21-17(26)11-27-15-9-5-13(20)6-10-15/h3-10H,2,11H2,1H3,(H,21,26).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide has a molecular weight of 429.96 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 1254594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).