3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide

C17H10F3N5O2 — CID 36580090

IUPAC3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C17H10F3N5O2/c18-17(19,20)15-22-16(24-23-15)21-14(26)10-6-7-12-11(8-10)13(27-25-12)9-4-2-1-3-5-9/h1-8H,(H2,21,22,23,24,26)
InChIKeyCJIWFQLEJUNNNB-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.88
Rot. Bonds3

About 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide

3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide (PubChem CID 36580090) has the molecular formula C17H10F3N5O2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide
PubChem CID36580090
Molecular FormulaC17H10F3N5O2
Molecular Weight373.29 g/mol
Exact Mass373.08
IUPAC Name3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C17H10F3N5O2/c18-17(19,20)15-22-16(24-23-15)21-14(26)10-6-7-12-11(8-10)13(27-25-12)9-4-2-1-3-5-9/h1-8H,(H2,21,22,23,24,26)
InChIKeyCJIWFQLEJUNNNB-UHFFFAOYSA-N
XLogP3.88
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide?
The IUPAC name of 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide (CID 36580090) is 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide?
The canonical SMILES for 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide?
The InChIKey is CJIWFQLEJUNNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N5O2/c18-17(19,20)15-22-16(24-23-15)21-14(26)10-6-7-12-11(8-10)13(27-25-12)9-4-2-1-3-5-9/h1-8H,(H2,21,22,23,24,26).
What are the key properties of 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide?
3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide has a molecular weight of 373.29 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,1-benzoxazole-5-carboxamide is sourced from PubChem (CID 36580090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).