5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide

C18H13F2N5OS — CID 164889581

IUPAC5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C18H13F2N5OS/c1-2-13-16(23-24-25(13)14-6-4-3-5-11(14)20)17(26)22-18-21-12-8-7-10(19)9-15(12)27-18/h3-9H,2H2,1H3,(H,21,22,26)
InChIKeyWHJPGBLDCARVNN-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.97
Rot. Bonds4

About 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide

5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide (PubChem CID 164889581) has the molecular formula C18H13F2N5OS and a molecular weight of 385.40 g/mol. Its IUPAC name is 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide
PubChem CID164889581
Molecular FormulaC18H13F2N5OS
Molecular Weight385.40 g/mol
Exact Mass385.08
IUPAC Name5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C18H13F2N5OS/c1-2-13-16(23-24-25(13)14-6-4-3-5-11(14)20)17(26)22-18-21-12-8-7-10(19)9-15(12)27-18/h3-9H,2H2,1H3,(H,21,22,26)
InChIKeyWHJPGBLDCARVNN-UHFFFAOYSA-N
XLogP3.97
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide (CID 164889581) is 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide is CCc1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F.
What is the InChIKey of 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide?
The InChIKey is WHJPGBLDCARVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5OS/c1-2-13-16(23-24-25(13)14-6-4-3-5-11(14)20)17(26)22-18-21-12-8-7-10(19)9-15(12)27-18/h3-9H,2H2,1H3,(H,21,22,26).
What are the key properties of 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide?
5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide has a molecular weight of 385.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 164889581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).