5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide

C19H14F3N7O2 — CID 78836730

IUPAC5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C19H14F3N7O2/c1-11-23-15(28-29(11)18-25-17(26-27-18)19(20,21)22)16(30)24-12-7-9-14(10-8-12)31-13-5-3-2-4-6-13/h2-10H,1H3,(H,24,30)(H,25,26,27)
InChIKeyWNEAANDSASUPJC-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.76
Rot. Bonds5

About 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide

5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 78836730) has the molecular formula C19H14F3N7O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID78836730
Molecular FormulaC19H14F3N7O2
Molecular Weight429.36 g/mol
Exact Mass429.12
IUPAC Name5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C19H14F3N7O2/c1-11-23-15(28-29(11)18-25-17(26-27-18)19(20,21)22)16(30)24-12-7-9-14(10-8-12)31-13-5-3-2-4-6-13/h2-10H,1H3,(H,24,30)(H,25,26,27)
InChIKeyWNEAANDSASUPJC-UHFFFAOYSA-N
XLogP3.76
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (CID 78836730) is 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nn1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WNEAANDSASUPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O2/c1-11-23-15(28-29(11)18-25-17(26-27-18)19(20,21)22)16(30)24-12-7-9-14(10-8-12)31-13-5-3-2-4-6-13/h2-10H,1H3,(H,24,30)(H,25,26,27).
What are the key properties of 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 429.36 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78836730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).