3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol

C8H13F3N4O — CID 66194280

IUPAC3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCNCc1cn(CC(O)C(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c1-2-12-3-6-4-15(14-13-6)5-7(16)8(9,10)11/h4,7,12,16H,2-3,5H2,1H3
InChIKeyDSAWAXWDAKZSPP-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.31
Rot. Bonds5

About 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol

3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66194280) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID66194280
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCCNCc1cn(CC(O)C(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c1-2-12-3-6-4-15(14-13-6)5-7(16)8(9,10)11/h4,7,12,16H,2-3,5H2,1H3
InChIKeyDSAWAXWDAKZSPP-UHFFFAOYSA-N
XLogP0.31
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-Tert-butyltriazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 103527702
2-[4-[(4,4,4-Trifluorobutylamino)methyl]triazol-1-yl]acetic acid
CID 126681972
1,1,1-Trifluoro-3-(4-methyltriazol-1-yl)propan-2-ol
CID 132120979
N-[[1-(1,2-dihydroxyethyl)triazol-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 134574209
N-[[1-(difluoromethyl)triazol-4-yl]methyl]propan-2-amine
CID 172205535
N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 55073206
2-methyl-N-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55073252
N-methyl-1-[1-[2-(2,2,3,3-tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
CID 55077557
[1-[2-(2,2,3,3-Tetrafluoropropoxy)ethyl]triazol-4-yl]methanamine
CID 55077603
[1-[3-(2,2,2-Trifluoroethoxy)propyl]triazol-4-yl]methanamine
CID 62055315
[1-[2-(2,2,2-Trifluoroethoxy)ethyl]triazol-4-yl]methanamine
CID 62056269
N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62426486

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol (CID 66194280) is 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol is CCNCc1cn(CC(O)C(F)(F)F)nn1.
What is the InChIKey of 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DSAWAXWDAKZSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-2-12-3-6-4-15(14-13-6)5-7(16)8(9,10)11/h4,7,12,16H,2-3,5H2,1H3.
What are the key properties of 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol?
3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 238.21 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylaminomethyl)triazol-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66194280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).