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

C13H18F3N7O — CID 71865353

IUPACN-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)C(C)(C)C)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N7O/c1-6(12(3,4)5)17-9(24)8-18-7(2)23(22-8)11-19-10(20-21-11)13(14,15)16/h6H,1-5H3,(H,17,24)(H,19,20,21)
InChIKeyQZHBGCIAOMKRCE-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.88
Rot. Bonds3

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

N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 71865353) has the molecular formula C13H18F3N7O and a molecular weight of 345.33 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID71865353
Molecular FormulaC13H18F3N7O
Molecular Weight345.33 g/mol
Exact Mass345.15
IUPAC NameN-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)C(C)(C)C)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H18F3N7O/c1-6(12(3,4)5)17-9(24)8-18-7(2)23(22-8)11-19-10(20-21-11)13(14,15)16/h6H,1-5H3,(H,17,24)(H,19,20,21)
InChIKeyQZHBGCIAOMKRCE-UHFFFAOYSA-N
XLogP1.88
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide (CID 71865353) is N-(3,3-dimethylbutan-2-yl)-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-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC(C)C(C)(C)C)nn1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is QZHBGCIAOMKRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N7O/c1-6(12(3,4)5)17-9(24)8-18-7(2)23(22-8)11-19-10(20-21-11)13(14,15)16/h6H,1-5H3,(H,17,24)(H,19,20,21).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide?
N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 345.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 71865353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).