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

C21H17Cl2N3O2S — CID 41404739

IUPAC(2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(-c2ccccc2)cc1)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C21H17Cl2N3O2S/c22-16-10-19(23)20-24-25-21(26(20)11-16)29-13-17(27)12-28-18-8-6-15(7-9-18)14-4-2-1-3-5-14/h1-11,17,27H,12-13H2/t17-/m1/s1
InChIKeyNXAMHVKGDUOONM-QGZVFWFLSA-N
MW446.36 g/mol
LogP5.24
Rot. Bonds7

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

(2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 41404739) has the molecular formula C21H17Cl2N3O2S and a molecular weight of 446.36 g/mol. Its IUPAC name is (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
PubChem CID41404739
Molecular FormulaC21H17Cl2N3O2S
Molecular Weight446.36 g/mol
Exact Mass445.04
IUPAC Name(2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol
SMILESO[C@H](COc1ccc(-c2ccccc2)cc1)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C21H17Cl2N3O2S/c22-16-10-19(23)20-24-25-21(26(20)11-16)29-13-17(27)12-28-18-8-6-15(7-9-18)14-4-2-1-3-5-14/h1-11,17,27H,12-13H2/t17-/m1/s1
InChIKeyNXAMHVKGDUOONM-QGZVFWFLSA-N
XLogP5.24
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol (CID 41404739) is (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol is O[C@H](COc1ccc(-c2ccccc2)cc1)CSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is NXAMHVKGDUOONM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S/c22-16-10-19(23)20-24-25-21(26(20)11-16)29-13-17(27)12-28-18-8-6-15(7-9-18)14-4-2-1-3-5-14/h1-11,17,27H,12-13H2/t17-/m1/s1.
What are the key properties of (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol?
(2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 446.36 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 41404739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).