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

C12H8F3N7O — CID 36579943

IUPAC4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H8F3N7O/c13-12(14,15)10-19-11(21-20-10)18-9(23)7-1-3-8(4-2-7)22-6-16-5-17-22/h1-6H,(H2,18,19,20,21,23)
InChIKeyPVKCNHBKDXHAFN-UHFFFAOYSA-N
MW323.24 g/mol
LogP1.66
Rot. Bonds3

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

4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 36579943) has the molecular formula C12H8F3N7O and a molecular weight of 323.24 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID36579943
Molecular FormulaC12H8F3N7O
Molecular Weight323.24 g/mol
Exact Mass323.07
IUPAC Name4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H8F3N7O/c13-12(14,15)10-19-11(21-20-10)18-9(23)7-1-3-8(4-2-7)22-6-16-5-17-22/h1-6H,(H2,18,19,20,21,23)
InChIKeyPVKCNHBKDXHAFN-UHFFFAOYSA-N
XLogP1.66
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide (CID 36579943) is 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is PVKCNHBKDXHAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N7O/c13-12(14,15)10-19-11(21-20-10)18-9(23)7-1-3-8(4-2-7)22-6-16-5-17-22/h1-6H,(H2,18,19,20,21,23).
What are the key properties of 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide?
4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 323.24 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 36579943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).