6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C22H17Cl2F3N6O3 — CID 138516862

IUPAC6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOCC1OC(n2nncc2-c2ccc(Cl)c(Cl)c2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C22H17Cl2F3N6O3/c23-12-2-1-10(3-13(12)24)18-7-28-30-33(18)20-6-17(22(35)19(9-34)36-20)32-8-16(29-31-32)11-4-14(25)21(27)15(26)5-11/h1-5,7-8,17,19-20,22,34-35H,6,9H2
InChIKeyRVQDTUCMTKBJHO-UHFFFAOYSA-N
MW541.32 g/mol
LogP3.81
Rot. Bonds5

About 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138516862) has the molecular formula C22H17Cl2F3N6O3 and a molecular weight of 541.32 g/mol. Its IUPAC name is 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID138516862
Molecular FormulaC22H17Cl2F3N6O3
Molecular Weight541.32 g/mol
Exact Mass540.07
IUPAC Name6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOCC1OC(n2nncc2-c2ccc(Cl)c(Cl)c2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C22H17Cl2F3N6O3/c23-12-2-1-10(3-13(12)24)18-7-28-30-33(18)20-6-17(22(35)19(9-34)36-20)32-8-16(29-31-32)11-4-14(25)21(27)15(26)5-11/h1-5,7-8,17,19-20,22,34-35H,6,9H2
InChIKeyRVQDTUCMTKBJHO-UHFFFAOYSA-N
XLogP3.81
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.32
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6R)-2-[5-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505859
US11267811, Example 2
CID 138516478
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797808
(2S,3S,4S,5S,6R)-2-[4-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57402608
US10774102, Example 83
CID 122468138
US11267811, Example 3
CID 138516470
US11267811, Example 7
CID 138516471
US11267811, Example 11
CID 138516689
US11267811, Example 17
CID 138516937
US11267811, Example 13
CID 138517020
US11377464, Example 83
CID 155657390
US20240109930, Example 2.1.6.
CID 164913768

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138516862) is 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1OC(n2nncc2-c2ccc(Cl)c(Cl)c2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is RVQDTUCMTKBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N6O3/c23-12-2-1-10(3-13(12)24)18-7-28-30-33(18)20-6-17(22(35)19(9-34)36-20)32-8-16(29-31-32)11-4-14(25)21(27)15(26)5-11/h1-5,7-8,17,19-20,22,34-35H,6,9H2.
What are the key properties of 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 541.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,4-dichlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138516862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).