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

C19H21Cl2N3O2S — CID 55503597

IUPAC1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
SMILESCC(C)(C)c1ccccc1OCC(O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C19H21Cl2N3O2S/c1-19(2,3)14-6-4-5-7-16(14)26-10-13(25)11-27-18-23-22-17-15(21)8-12(20)9-24(17)18/h4-9,13,25H,10-11H2,1-3H3
InChIKeyXFRYFNWNZXPZHZ-UHFFFAOYSA-N
MW426.37 g/mol
LogP4.87
Rot. Bonds6

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

1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol (PubChem CID 55503597) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
PubChem CID55503597
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC Name1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol
SMILESCC(C)(C)c1ccccc1OCC(O)CSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C19H21Cl2N3O2S/c1-19(2,3)14-6-4-5-7-16(14)26-10-13(25)11-27-18-23-22-17-15(21)8-12(20)9-24(17)18/h4-9,13,25H,10-11H2,1-3H3
InChIKeyXFRYFNWNZXPZHZ-UHFFFAOYSA-N
XLogP4.87
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol (CID 55503597) is 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol is CC(C)(C)c1ccccc1OCC(O)CSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol?
The InChIKey is XFRYFNWNZXPZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-19(2,3)14-6-4-5-7-16(14)26-10-13(25)11-27-18-23-22-17-15(21)8-12(20)9-24(17)18/h4-9,13,25H,10-11H2,1-3H3.
What are the key properties of 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol?
1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol has a molecular weight of 426.37 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenoxy)-3-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 55503597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).