2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide

C20H17ClN4OS — CID 7530905

IUPAC2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
SMILESCc1ccccc1-c1nc2scc(CCNC(=O)c3ccccc3Cl)n2n1
InChIInChI=1S/C20H17ClN4OS/c1-13-6-2-3-7-15(13)18-23-20-25(24-18)14(12-27-20)10-11-22-19(26)16-8-4-5-9-17(16)21/h2-9,12H,10-11H2,1H3,(H,22,26)
InChIKeyZHFCUSSVVOMWTA-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.39
Rot. Bonds5

About 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide

2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (PubChem CID 7530905) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
PubChem CID7530905
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
SMILESCc1ccccc1-c1nc2scc(CCNC(=O)c3ccccc3Cl)n2n1
InChIInChI=1S/C20H17ClN4OS/c1-13-6-2-3-7-15(13)18-23-20-25(24-18)14(12-27-20)10-11-22-19(26)16-8-4-5-9-17(16)21/h2-9,12H,10-11H2,1H3,(H,22,26)
InChIKeyZHFCUSSVVOMWTA-UHFFFAOYSA-N
XLogP4.39
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (CID 7530905) is 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is Cc1ccccc1-c1nc2scc(CCNC(=O)c3ccccc3Cl)n2n1.
What is the InChIKey of 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
The InChIKey is ZHFCUSSVVOMWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-6-2-3-7-15(13)18-23-20-25(24-18)14(12-27-20)10-11-22-19(26)16-8-4-5-9-17(16)21/h2-9,12H,10-11H2,1H3,(H,22,26).
What are the key properties of 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?
2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide has a molecular weight of 396.90 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is sourced from PubChem (CID 7530905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).