(2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol

C16H14Cl3N3O2S — CID 31578215

IUPAC(2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
SMILESO[C@H](COCc1ccccc1Cl)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C16H14Cl3N3O2S/c17-11-5-14(19)15-20-21-16(22(15)6-11)25-9-12(23)8-24-7-10-3-1-2-4-13(10)18/h1-6,12,23H,7-9H2/t12-/m1/s1
InChIKeyPZYURXSQRXXFRS-GFCCVEGCSA-N
MW418.73 g/mol
LogP4.36
Rot. Bonds7

About (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol

(2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol (PubChem CID 31578215) has the molecular formula C16H14Cl3N3O2S and a molecular weight of 418.73 g/mol. Its IUPAC name is (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
PubChem CID31578215
Molecular FormulaC16H14Cl3N3O2S
Molecular Weight418.73 g/mol
Exact Mass416.99
IUPAC Name(2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
SMILESO[C@H](COCc1ccccc1Cl)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C16H14Cl3N3O2S/c17-11-5-14(19)15-20-21-16(22(15)6-11)25-9-12(23)8-24-7-10-3-1-2-4-13(10)18/h1-6,12,23H,7-9H2/t12-/m1/s1
InChIKeyPZYURXSQRXXFRS-GFCCVEGCSA-N
XLogP4.36
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol (CID 31578215) is (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol is O[C@H](COCc1ccccc1Cl)CSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol?
The InChIKey is PZYURXSQRXXFRS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14Cl3N3O2S/c17-11-5-14(19)15-20-21-16(22(15)6-11)25-9-12(23)8-24-7-10-3-1-2-4-13(10)18/h1-6,12,23H,7-9H2/t12-/m1/s1.
What are the key properties of (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol?
(2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol has a molecular weight of 418.73 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-chlorophenyl)methoxy]-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 31578215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).