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

C17H12FN5OS — CID 155927482

IUPACN-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C17H12FN5OS/c1-10-15(21-22-23(10)13-8-4-2-6-11(13)18)16(24)20-17-19-12-7-3-5-9-14(12)25-17/h2-9H,1H3,(H,19,20,24)
InChIKeyOFLQAGARYBTLGL-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.58
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 155927482) has the molecular formula C17H12FN5OS and a molecular weight of 353.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID155927482
Molecular FormulaC17H12FN5OS
Molecular Weight353.38 g/mol
Exact Mass353.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C17H12FN5OS/c1-10-15(21-22-23(10)13-8-4-2-6-11(13)18)16(24)20-17-19-12-7-3-5-9-14(12)25-17/h2-9H,1H3,(H,19,20,24)
InChIKeyOFLQAGARYBTLGL-UHFFFAOYSA-N
XLogP3.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 155927482) is N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is OFLQAGARYBTLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5OS/c1-10-15(21-22-23(10)13-8-4-2-6-11(13)18)16(24)20-17-19-12-7-3-5-9-14(12)25-17/h2-9H,1H3,(H,19,20,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 155927482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).