4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

C19H16Cl2F2N4O4S — CID 134179962

IUPAC4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1OC(Sc2cncc(Cl)c2)C(O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C1O
InChIInChI=1S/C19H16Cl2F2N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(22)15(21)12(23)2-8/h1-6,14,16-19,28-30H,7H2
InChIKeyNJXBRAIFEKILQB-UHFFFAOYSA-N
MW505.33 g/mol
LogP2.70
Rot. Bonds5

About 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol

4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134179962) has the molecular formula C19H16Cl2F2N4O4S and a molecular weight of 505.33 g/mol. Its IUPAC name is 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID134179962
Molecular FormulaC19H16Cl2F2N4O4S
Molecular Weight505.33 g/mol
Exact Mass504.02
IUPAC Name4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1OC(Sc2cncc(Cl)c2)C(O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C1O
InChIInChI=1S/C19H16Cl2F2N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(22)15(21)12(23)2-8/h1-6,14,16-19,28-30H,7H2
InChIKeyNJXBRAIFEKILQB-UHFFFAOYSA-N
XLogP2.70
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.33
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Selvigaltin
CID 122443488
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443390
2-chloro-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122443352
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-pyridin-2-yltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797775
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)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 155797788
(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
US10774102, Example 28
CID 122467992
US10774102, Example 27
CID 122467994
US10774102, Example 47
CID 122467996
US10774102, Example 44
CID 122467998
US10774102, Example 37
CID 122468000
US10774102, Example 43
CID 122468002

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 134179962) is 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is OCC1OC(Sc2cncc(Cl)c2)C(O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C1O.
What is the InChIKey of 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is NJXBRAIFEKILQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(22)15(21)12(23)2-8/h1-6,14,16-19,28-30H,7H2.
What are the key properties of 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 505.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134179962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).