N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide

C18H12ClF3N8O2 — CID 166377445

IUPACN-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C18H12ClF3N8O2/c1-9-24-14(29-30(9)17-26-16(27-28-17)18(20,21)22)15(31)25-11-4-7-13(23-8-11)32-12-5-2-10(19)3-6-12/h2-8H,1H3,(H,25,31)(H,26,27,28)
InChIKeyDLDULDQVKXEQFO-UHFFFAOYSA-N
MW464.80 g/mol
LogP3.81
Rot. Bonds5

About N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide

N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 166377445) has the molecular formula C18H12ClF3N8O2 and a molecular weight of 464.80 g/mol. Its IUPAC name is N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID166377445
Molecular FormulaC18H12ClF3N8O2
Molecular Weight464.80 g/mol
Exact Mass464.07
IUPAC NameN-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C18H12ClF3N8O2/c1-9-24-14(29-30(9)17-26-16(27-28-17)18(20,21)22)15(31)25-11-4-7-13(23-8-11)32-12-5-2-10(19)3-6-12/h2-8H,1H3,(H,25,31)(H,26,27,28)
InChIKeyDLDULDQVKXEQFO-UHFFFAOYSA-N
XLogP3.81
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.80
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 166377448
5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 78836730
5-methyl-N-[6-(4-methylphenoxy)-3-pyridinyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 166200539
N-[6-(4-chlorophenoxy)-3-pyridinyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 60582189
1-(3,5-dichlorophenyl)-N-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 1473971
5-methyl-N-[6-(4-methylphenoxy)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 167963025
1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119176482
1-(4-chlorophenyl)-5-methyl-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2,4-triazole-3-carboxamide
CID 78902307
2-tert-butyl-4-methyl-N-[6-(4-methylphenoxy)-3-pyridinyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 166220726
N-[6-[4-(1-hydroxyethyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 18673964
6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119219825
1-(4-methoxyphenyl)-3-[6-(4-methylphenoxy)-3-pyridinyl]urea
CID 42691260

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (CID 166377445) is N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)nn1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is DLDULDQVKXEQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N8O2/c1-9-24-14(29-30(9)17-26-16(27-28-17)18(20,21)22)15(31)25-11-4-7-13(23-8-11)32-12-5-2-10(19)3-6-12/h2-8H,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 464.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenoxy)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166377445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).