5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide

C9H12F4N4O — CID 106293692

IUPAC5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCC(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C9H12F4N4O/c1-4(2)5-15-6(17-16-5)7(18)14-3-9(12,13)8(10)11/h4,8H,3H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyUOGHDYRIMXQPQA-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.56
Rot. Bonds5

About 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide

5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 106293692) has the molecular formula C9H12F4N4O and a molecular weight of 268.21 g/mol. Its IUPAC name is 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID106293692
Molecular FormulaC9H12F4N4O
Molecular Weight268.21 g/mol
Exact Mass268.09
IUPAC Name5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCC(F)(F)C(F)F)n[nH]1
InChIInChI=1S/C9H12F4N4O/c1-4(2)5-15-6(17-16-5)7(18)14-3-9(12,13)8(10)11/h4,8H,3H2,1-2H3,(H,14,18)(H,15,16,17)
InChIKeyUOGHDYRIMXQPQA-UHFFFAOYSA-N
XLogP1.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-difluoro-2-hydroxypropyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114094043
N-[(2S)-2-hydroxypropyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 107858442
4,4-dimethyl-2-[[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 107474244
N-[(3-hydroxycyclopentyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106137453
N-(4-hydroxybutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 83188390
N-(1-amino-2,3-dimethylbutan-2-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 113283957
N-hex-1-yn-3-yl-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106231088
N-[(1-methylpyrrolidin-2-yl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114138265
2-hydrazinyl-6-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 106295635
N-[(3-methyl-4-pyridinyl)methyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 114701643
2-amino-6-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 106295561
(2R)-4-hydroxy-2-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 114005016

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide (CID 106293692) is 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)NCC(F)(F)C(F)F)n[nH]1.
What is the InChIKey of 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is UOGHDYRIMXQPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N4O/c1-4(2)5-15-6(17-16-5)7(18)14-3-9(12,13)8(10)11/h4,8H,3H2,1-2H3,(H,14,18)(H,15,16,17).
What are the key properties of 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide?
5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 268.21 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-(2,2,3,3-tetrafluoropropyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 106293692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).