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

C17H12FN5OS — CID 166156582

IUPACN-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C17H12FN5OS/c1-10-15(21-22-23(10)12-8-6-11(18)7-9-12)16(24)20-17-19-13-4-2-3-5-14(13)25-17/h2-9H,1H3,(H,19,20,24)
InChIKeyWMPGSYUYDZJDNE-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.58
Rot. Bonds3

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

N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 166156582) 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-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID166156582
Molecular FormulaC17H12FN5OS
Molecular Weight353.38 g/mol
Exact Mass353.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C17H12FN5OS/c1-10-15(21-22-23(10)12-8-6-11(18)7-9-12)16(24)20-17-19-13-4-2-3-5-14(13)25-17/h2-9H,1H3,(H,19,20,24)
InChIKeyWMPGSYUYDZJDNE-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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Related Compounds

1-(4-fluorophenyl)-5-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)triazole-4-carboxamide
CID 55599105
1-(4-fluorophenyl)-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 6464147
1-(4-fluorophenyl)-5-methyl-N-[(1R)-1-phenylethyl]triazole-4-carboxamide
CID 27245858
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048
N-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 60581837
N-(2-ethoxy-6-methylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 127046483
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503
N-(4-fluorophenyl)-5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 9151696
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55857715
N-(1,3-benzothiazol-2-yl)-4-iodo-1-methylpyrazole-3-carboxamide
CID 1019747
N-(1,3-benzothiazol-2-yl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55752794
1-(4-fluorophenyl)-5-methyl-N-[3-(propanoylamino)phenyl]triazole-4-carboxamide
CID 55599112

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 166156582) is N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2nc3ccccc3s2)nnn1-c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is WMPGSYUYDZJDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5OS/c1-10-15(21-22-23(10)12-8-6-11(18)7-9-12)16(24)20-17-19-13-4-2-3-5-14(13)25-17/h2-9H,1H3,(H,19,20,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(4-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-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 166156582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).