2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C19H14ClN5OS2 — CID 1151952

IUPAC2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1cccc(Cl)c1)Nc1nccs1
InChIInChI=1S/C19H14ClN5OS2/c20-14-7-4-8-15(11-14)25-17(13-5-2-1-3-6-13)23-24-19(25)28-12-16(26)22-18-21-9-10-27-18/h1-11H,12H2,(H,21,22,26)
InChIKeyDJTMUJCMQSLHGA-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.78
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 1151952) has the molecular formula C19H14ClN5OS2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID1151952
Molecular FormulaC19H14ClN5OS2
Molecular Weight427.94 g/mol
Exact Mass427.03
IUPAC Name2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1cccc(Cl)c1)Nc1nccs1
InChIInChI=1S/C19H14ClN5OS2/c20-14-7-4-8-15(11-14)25-17(13-5-2-1-3-6-13)23-24-19(25)28-12-16(26)22-18-21-9-10-27-18/h1-11H,12H2,(H,21,22,26)
InChIKeyDJTMUJCMQSLHGA-UHFFFAOYSA-N
XLogP4.78
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 1151952) is 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1cccc(Cl)c1)Nc1nccs1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DJTMUJCMQSLHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5OS2/c20-14-7-4-8-15(11-14)25-17(13-5-2-1-3-6-13)23-24-19(25)28-12-16(26)22-18-21-9-10-27-18/h1-11H,12H2,(H,21,22,26).
What are the key properties of 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 427.94 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1151952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).