4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol

C15H18ClFN4O2 — CID 138056490

IUPAC4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol
SMILESNC(c1cn(CC2(O)CCOCC2)nn1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H18ClFN4O2/c16-10-1-2-11(12(17)7-10)14(18)13-8-21(20-19-13)9-15(22)3-5-23-6-4-15/h1-2,7-8,14,22H,3-6,9,18H2
InChIKeyLOIXHLIVDGYGPC-UHFFFAOYSA-N
MW340.79 g/mol
LogP1.66
Rot. Bonds4

About 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol

4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol (PubChem CID 138056490) has the molecular formula C15H18ClFN4O2 and a molecular weight of 340.79 g/mol. Its IUPAC name is 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol
PubChem CID138056490
Molecular FormulaC15H18ClFN4O2
Molecular Weight340.79 g/mol
Exact Mass340.11
IUPAC Name4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol
SMILESNC(c1cn(CC2(O)CCOCC2)nn1)c1ccc(Cl)cc1F
InChIInChI=1S/C15H18ClFN4O2/c16-10-1-2-11(12(17)7-10)14(18)13-8-21(20-19-13)9-15(22)3-5-23-6-4-15/h1-2,7-8,14,22H,3-6,9,18H2
InChIKeyLOIXHLIVDGYGPC-UHFFFAOYSA-N
XLogP1.66
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
CID 46902521
(3S,4S,6R)-6-(4-chlorophenyl)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexylpiperidin-3-ol
CID 46902587
(3S,4S,6R)-6-(4-chlorophenyl)-4-(4-cyclopropyltriazol-1-yl)-1-hexylpiperidin-3-ol
CID 46902588
3-{1-[1-(3-chloro-2-fluorobenzyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-propanol
CID 30853569
5-[4-(3-Fluorophenyl)triazol-1-yl]oxan-3-amine
CID 157041280
(3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol
CID 157041320
(2R,3R,4R,5R,6R)-4-[4-(4-chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-prop-2-enyloxane-3,5-diol
CID 164913901
(3R,4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
CID 166525628
(3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
CID 166525642
(4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
CID 168801382
4-[4-(4-Chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 175750061
4-[4-(4-Chloro-2,3-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxane-3,5-diol
CID 176095709

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol?
The IUPAC name of 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol (CID 138056490) is 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol?
The canonical SMILES for 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol is NC(c1cn(CC2(O)CCOCC2)nn1)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol?
The InChIKey is LOIXHLIVDGYGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4O2/c16-10-1-2-11(12(17)7-10)14(18)13-8-21(20-19-13)9-15(22)3-5-23-6-4-15/h1-2,7-8,14,22H,3-6,9,18H2.
What are the key properties of 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol?
4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol has a molecular weight of 340.79 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[amino-(4-chloro-2-fluorophenyl)methyl]triazol-1-yl]methyl]oxan-4-ol is sourced from PubChem (CID 138056490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).