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

C19H16FN5OS — CID 166156423

IUPACN-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide
SMILESCC(C)c1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C19H16FN5OS/c1-11(2)17-16(23-24-25(17)14-9-5-3-7-12(14)20)18(26)22-19-21-13-8-4-6-10-15(13)27-19/h3-11H,1-2H3,(H,21,22,26)
InChIKeyMGXYAALIGWATRT-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.39
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide (PubChem CID 166156423) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide
PubChem CID166156423
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide
SMILESCC(C)c1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F
InChIInChI=1S/C19H16FN5OS/c1-11(2)17-16(23-24-25(17)14-9-5-3-7-12(14)20)18(26)22-19-21-13-8-4-6-10-15(13)27-19/h3-11H,1-2H3,(H,21,22,26)
InChIKeyMGXYAALIGWATRT-UHFFFAOYSA-N
XLogP4.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.39
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-propan-2-yltriazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide (CID 166156423) is N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide is CC(C)c1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccccc1F.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide?
The InChIKey is MGXYAALIGWATRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c1-11(2)17-16(23-24-25(17)14-9-5-3-7-12(14)20)18(26)22-19-21-13-8-4-6-10-15(13)27-19/h3-11H,1-2H3,(H,21,22,26).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 4.39, 4 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-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 166156423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).