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

C19H17Cl3N4O4S — CID 149211641

IUPAC(2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@H](Sc2ccc(Cl)c(Cl)c2)C(O)[C@@H](n2cc(-c3cncc(Cl)c3)nn2)[C@H]1O
InChIInChI=1S/C19H17Cl3N4O4S/c20-10-3-9(5-23-6-10)14-7-26(25-24-14)16-17(28)15(8-27)30-19(18(16)29)31-11-1-2-12(21)13(22)4-11/h1-7,15-19,27-29H,8H2/t15?,16-,17-,18?,19+/m0/s1
InChIKeyXGRWUUNVSJZLFD-XMMCJJCJSA-N
MW503.80 g/mol
LogP3.07
Rot. Bonds5

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

(2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 149211641) has the molecular formula C19H17Cl3N4O4S and a molecular weight of 503.80 g/mol. Its IUPAC name is (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID149211641
Molecular FormulaC19H17Cl3N4O4S
Molecular Weight503.80 g/mol
Exact Mass502.00
IUPAC Name(2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESOCC1O[C@H](Sc2ccc(Cl)c(Cl)c2)C(O)[C@@H](n2cc(-c3cncc(Cl)c3)nn2)[C@H]1O
InChIInChI=1S/C19H17Cl3N4O4S/c20-10-3-9(5-23-6-10)14-7-26(25-24-14)16-17(28)15(8-27)30-19(18(16)29)31-11-1-2-12(21)13(22)4-11/h1-7,15-19,27-29H,8H2/t15?,16-,17-,18?,19+/m0/s1
InChIKeyXGRWUUNVSJZLFD-XMMCJJCJSA-N
XLogP3.07
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.80
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 149211641) is (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is OCC1O[C@H](Sc2ccc(Cl)c(Cl)c2)C(O)[C@@H](n2cc(-c3cncc(Cl)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is XGRWUUNVSJZLFD-XMMCJJCJSA-N. The full InChI is InChI=1S/C19H17Cl3N4O4S/c20-10-3-9(5-23-6-10)14-7-26(25-24-14)16-17(28)15(8-27)30-19(18(16)29)31-11-1-2-12(21)13(22)4-11/h1-7,15-19,27-29H,8H2/t15?,16-,17-,18?,19+/m0/s1.
What are the key properties of (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
(2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 503.80 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-[4-(5-chloro-3-pyridinyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 149211641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).