N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide

C23H16FN5O2 — CID 16648933

IUPACN-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H16FN5O2/c1-14-21(23(30)25-17-9-7-16(24)8-10-17)26-28-29(14)18-11-12-20-19(13-18)22(31-27-20)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,30)
InChIKeyYJLFFQJQRNLWHQ-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.78
Rot. Bonds4

About N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide

N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide (PubChem CID 16648933) has the molecular formula C23H16FN5O2 and a molecular weight of 413.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
PubChem CID16648933
Molecular FormulaC23H16FN5O2
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC NameN-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C23H16FN5O2/c1-14-21(23(30)25-17-9-7-16(24)8-10-17)26-28-29(14)18-11-12-20-19(13-18)22(31-27-20)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,30)
InChIKeyYJLFFQJQRNLWHQ-UHFFFAOYSA-N
XLogP4.78
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-butylphenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 17015341
N-(3-chlorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 16648940
5-ethyl-N-(4-methylphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide
CID 43836988
N-(3-acetylphenyl)-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17014803
5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015861
N-(4-methoxyphenyl)-1-(3-phenyl-2,1-benzoxazol-5-yl)-5-propyltriazole-4-carboxamide
CID 43845089
N-benzyl-1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyltriazole-4-carboxamide
CID 17015353
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 17015386
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-prop-2-enyltriazole-4-carboxamide
CID 17014808
1-[3-(4-bromophenyl)-2,1-benzoxazol-5-yl]-5-methyl-N-propyltriazole-4-carboxamide
CID 50749521
N-(4-chlorophenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2141048

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide (CID 16648933) is N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
The InChIKey is YJLFFQJQRNLWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2/c1-14-21(23(30)25-17-9-7-16(24)8-10-17)26-28-29(14)18-11-12-20-19(13-18)22(31-27-20)15-5-3-2-4-6-15/h2-13H,1H3,(H,25,30).
What are the key properties of N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide?
N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide has a molecular weight of 413.41 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-methyl-1-(3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 16648933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).