1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol

C9H14F3N3O — CID 79952998

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol
SMILESCCn1ncnc1CC(O)CCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-2-15-8(13-6-14-15)5-7(16)3-4-9(10,11)12/h6-7,16H,2-5H2,1H3
InChIKeyAQEJRJCLXBHTPG-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.54
Rot. Bonds5

About 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol

1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol (PubChem CID 79952998) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol
PubChem CID79952998
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol
SMILESCCn1ncnc1CC(O)CCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-2-15-8(13-6-14-15)5-7(16)3-4-9(10,11)12/h6-7,16H,2-5H2,1H3
InChIKeyAQEJRJCLXBHTPG-UHFFFAOYSA-N
XLogP1.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]ethanol
CID 124116983
1-[4-(Methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol
CID 156532993
4,4,4-Trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
CID 65602060
1,1,1-Trifluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 65602457
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-ol
CID 65605004
4,4,4-Trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-ol
CID 65605005
4,4,4-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
CID 65605204
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
CID 65605205
3-(1-Ethyl-1h-1,2,4-triazol-5-yl)-1,1,1-trifluoropropan-2-ol
CID 65606410
1,1,1-Trifluoro-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol
CID 65606411
1,1,1-Trifluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 65606412
1,1,1-Trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 65606413

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol (CID 79952998) is 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol is CCn1ncnc1CC(O)CCC(F)(F)F.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol?
The InChIKey is AQEJRJCLXBHTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-15-8(13-6-14-15)5-7(16)3-4-9(10,11)12/h6-7,16H,2-5H2,1H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol?
1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol has a molecular weight of 237.22 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-5,5,5-trifluoropentan-2-ol is sourced from PubChem (CID 79952998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).