N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide

C8H8F6N4O — CID 658670

IUPACN-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide
SMILESCCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6N4O/c1-2-6(7(9,10)11,8(12,13)14)4(19)17-5-15-3-16-18-5/h3H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyKGYQAFXLMSXYRW-UHFFFAOYSA-N
MW290.17 g/mol
LogP2.26
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide

N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide (PubChem CID 658670) has the molecular formula C8H8F6N4O and a molecular weight of 290.17 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide
PubChem CID658670
Molecular FormulaC8H8F6N4O
Molecular Weight290.17 g/mol
Exact Mass290.06
IUPAC NameN-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide
SMILESCCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H8F6N4O/c1-2-6(7(9,10)11,8(12,13)14)4(19)17-5-15-3-16-18-5/h3H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyKGYQAFXLMSXYRW-UHFFFAOYSA-N
XLogP2.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide (CID 658670) is N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide is CCC(C(=O)Nc1ncn[nH]1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide?
The InChIKey is KGYQAFXLMSXYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6N4O/c1-2-6(7(9,10)11,8(12,13)14)4(19)17-5-15-3-16-18-5/h3H,2H2,1H3,(H2,15,16,17,18,19).
What are the key properties of N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide?
N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide has a molecular weight of 290.17 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-yl)-2,2-bis(trifluoromethyl)butanamide is sourced from PubChem (CID 658670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).