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

C17H11F2N5OS — CID 164889603

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C17H11F2N5OS/c1-9-15(22-23-24(9)13-5-3-2-4-11(13)19)16(25)21-17-20-12-7-6-10(18)8-14(12)26-17/h2-8H,1H3,(H,20,21,25)
InChIKeyQRVKUWUXWGQXDQ-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.72
Rot. Bonds3

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 164889603) has the molecular formula C17H11F2N5OS and a molecular weight of 371.37 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID164889603
Molecular FormulaC17H11F2N5OS
Molecular Weight371.37 g/mol
Exact Mass371.07
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C17H11F2N5OS/c1-9-15(22-23-24(9)13-5-3-2-4-11(13)19)16(25)21-17-20-12-7-6-10(18)8-14(12)26-17/h2-8H,1H3,(H,20,21,25)
InChIKeyQRVKUWUXWGQXDQ-UHFFFAOYSA-N
XLogP3.72
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 164889603) is N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2nc3ccc(F)cc3s2)nnn1-c1ccccc1F.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is QRVKUWUXWGQXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N5OS/c1-9-15(22-23-24(9)13-5-3-2-4-11(13)19)16(25)21-17-20-12-7-6-10(18)8-14(12)26-17/h2-8H,1H3,(H,20,21,25).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 371.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 164889603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).