N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide

C8H11F3N4O — CID 75517646

IUPACN-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide
SMILESCCc1nc(NC(=O)CCC(F)(F)F)n[nH]1
InChIInChI=1S/C8H11F3N4O/c1-2-5-12-7(15-14-5)13-6(16)3-4-8(9,10)11/h2-4H2,1H3,(H2,12,13,14,15,16)
InChIKeyNSEHVYMHFSQSRN-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.65
Rot. Bonds4

About N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide

N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide (PubChem CID 75517646) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide
PubChem CID75517646
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC NameN-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide
SMILESCCc1nc(NC(=O)CCC(F)(F)F)n[nH]1
InChIInChI=1S/C8H11F3N4O/c1-2-5-12-7(15-14-5)13-6(16)3-4-8(9,10)11/h2-4H2,1H3,(H2,12,13,14,15,16)
InChIKeyNSEHVYMHFSQSRN-UHFFFAOYSA-N
XLogP1.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide (CID 75517646) is N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide is CCc1nc(NC(=O)CCC(F)(F)F)n[nH]1.
What is the InChIKey of N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide?
The InChIKey is NSEHVYMHFSQSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c1-2-5-12-7(15-14-5)13-6(16)3-4-8(9,10)11/h2-4H2,1H3,(H2,12,13,14,15,16).
What are the key properties of N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide?
N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide has a molecular weight of 236.20 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 75517646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).