N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

C9H13F3N4O — CID 78988652

IUPACN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C9H13F3N4O/c1-6(2)4-16(5-9(10,11)12)8(17)7-3-13-15-14-7/h3,6H,4-5H2,1-2H3,(H,13,14,15)
InChIKeyAORNKUFMNMLUQS-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.47
Rot. Bonds4

About N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide

N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (PubChem CID 78988652) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
PubChem CID78988652
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC NameN-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)c1cn[nH]n1
InChIInChI=1S/C9H13F3N4O/c1-6(2)4-16(5-9(10,11)12)8(17)7-3-13-15-14-7/h3,6H,4-5H2,1-2H3,(H,13,14,15)
InChIKeyAORNKUFMNMLUQS-UHFFFAOYSA-N
XLogP1.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide (CID 78988652) is N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is CC(C)CN(CC(F)(F)F)C(=O)c1cn[nH]n1.
What is the InChIKey of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
The InChIKey is AORNKUFMNMLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-6(2)4-16(5-9(10,11)12)8(17)7-3-13-15-14-7/h3,6H,4-5H2,1-2H3,(H,13,14,15).
What are the key properties of N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide?
N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide has a molecular weight of 250.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 78988652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).