ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole

C8H14F3N3 — CID 157031382

IUPACethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
SMILESCC.Cc1ncnn1C(C)C(F)(F)F
InChIInChI=1S/C6H8F3N3.C2H6/c1-4(6(7,8)9)12-5(2)10-3-11-12;1-2/h3-4H,1-2H3;1-2H3
InChIKeyRTPUDGWJNHJIIL-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.74
Rot. Bonds1

About ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole

ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole (PubChem CID 157031382) has the molecular formula C8H14F3N3 and a molecular weight of 209.22 g/mol. Its IUPAC name is ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Nameethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
PubChem CID157031382
Molecular FormulaC8H14F3N3
Molecular Weight209.22 g/mol
Exact Mass209.11
IUPAC Nameethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole
SMILESCC.Cc1ncnn1C(C)C(F)(F)F
InChIInChI=1S/C6H8F3N3.C2H6/c1-4(6(7,8)9)12-5(2)10-3-11-12;1-2/h3-4H,1-2H3;1-2H3
InChIKeyRTPUDGWJNHJIIL-UHFFFAOYSA-N
XLogP2.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4,5-Trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91431739
1-(Difluoromethyl)-3-methyl-1h-1,2,4-triazole
CID 89925217
1-(Difluoromethyl)-5-methyl-1h-1,2,4-triazole
CID 138392529
1,5-dimethyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 45791732
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
1-isopropyl-3-methyl-1H-1,2,4-triazole
CID 20744898
3,3,3-trifluoro-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 129623993
3-Ethyl-5-[2-(1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131931768
1-(3-Fluoropropyl)-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 85946582
2,5-Dimethyl-3-(trifluoromethyl)-2H-1,2,4-triazole
CID 15439063
1-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 17770305
3-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazole
CID 21869094

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The IUPAC name of ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole (CID 157031382) is ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole.
What is the SMILES notation for ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The canonical SMILES for ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole is CC.Cc1ncnn1C(C)C(F)(F)F.
What is the InChIKey of ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
The InChIKey is RTPUDGWJNHJIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3.C2H6/c1-4(6(7,8)9)12-5(2)10-3-11-12;1-2/h3-4H,1-2H3;1-2H3.
What are the key properties of ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole?
ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole has a molecular weight of 209.22 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 157031382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).