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

C21H19F3N6O3S — CID 142552503

IUPAC2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOCC1OC(c2nncn2Cc2cccs2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C21H19F3N6O3S/c22-13-4-11(5-14(23)19(13)24)15-8-30(28-26-15)16-6-17(33-18(9-31)20(16)32)21-27-25-10-29(21)7-12-2-1-3-34-12/h1-5,8,10,16-18,20,31-32H,6-7,9H2
InChIKeyYECNJTYQTPLPMB-UHFFFAOYSA-N
MW492.48 g/mol
LogP2.49
Rot. Bonds6

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

2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552503) has the molecular formula C21H19F3N6O3S and a molecular weight of 492.48 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID142552503
Molecular FormulaC21H19F3N6O3S
Molecular Weight492.48 g/mol
Exact Mass492.12
IUPAC Name2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOCC1OC(c2nncn2Cc2cccs2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C21H19F3N6O3S/c22-13-4-11(5-14(23)19(13)24)15-8-30(28-26-15)16-6-17(33-18(9-31)20(16)32)21-27-25-10-29(21)7-12-2-1-3-34-12/h1-5,8,10,16-18,20,31-32H,6-7,9H2
InChIKeyYECNJTYQTPLPMB-UHFFFAOYSA-N
XLogP2.49
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516520
6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552321
2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552477
2-(hydroxymethyl)-6-[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552436
2-(hydroxymethyl)-6-(4-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552641
6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 142552402
6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138516469
6-[4-(3-chlorophenyl)-1-methylpyrazol-5-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138517130
4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)oxan-3-ol
CID 142552532
(2S,3R,4R,5R,6R)-2-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138516872
4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[4-(2-methyl-1,3-benzothiazol-6-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]oxan-3-ol
CID 142552618
(2S,3R,5R,6R)-2-[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 142552487

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552503) is 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1OC(c2nncn2Cc2cccs2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is YECNJTYQTPLPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3S/c22-13-4-11(5-14(23)19(13)24)15-8-30(28-26-15)16-6-17(33-18(9-31)20(16)32)21-27-25-10-29(21)7-12-2-1-3-34-12/h1-5,8,10,16-18,20,31-32H,6-7,9H2.
What are the key properties of 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 492.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 142552503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).