N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide

C18H14FN5OS — CID 166156403

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
SMILESCc1ccccc1-n1nnc(C(=O)Nc2nc3c(F)cccc3s2)c1C
InChIInChI=1S/C18H14FN5OS/c1-10-6-3-4-8-13(10)24-11(2)15(22-23-24)17(25)21-18-20-16-12(19)7-5-9-14(16)26-18/h3-9H,1-2H3,(H,20,21,25)
InChIKeyVXYSRBLZGZOAGU-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.89
Rot. Bonds3

About N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide (PubChem CID 166156403) has the molecular formula C18H14FN5OS and a molecular weight of 367.41 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
PubChem CID166156403
Molecular FormulaC18H14FN5OS
Molecular Weight367.41 g/mol
Exact Mass367.09
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide
SMILESCc1ccccc1-n1nnc(C(=O)Nc2nc3c(F)cccc3s2)c1C
InChIInChI=1S/C18H14FN5OS/c1-10-6-3-4-8-13(10)24-11(2)15(22-23-24)17(25)21-18-20-16-12(19)7-5-9-14(16)26-18/h3-9H,1-2H3,(H,20,21,25)
InChIKeyVXYSRBLZGZOAGU-UHFFFAOYSA-N
XLogP3.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide (CID 166156403) is N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide is Cc1ccccc1-n1nnc(C(=O)Nc2nc3c(F)cccc3s2)c1C.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
The InChIKey is VXYSRBLZGZOAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5OS/c1-10-6-3-4-8-13(10)24-11(2)15(22-23-24)17(25)21-18-20-16-12(19)7-5-9-14(16)26-18/h3-9H,1-2H3,(H,20,21,25).
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1-(2-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 166156403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).