2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one

C24H17BrClN3O3S — CID 171061258

IUPAC2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one
SMILESO=c1c(OCCCSc2nnc3c(Cl)cccn23)c(-c2ccc(Br)cc2)oc2ccccc12
InChIInChI=1S/C24H17BrClN3O3S/c25-16-10-8-15(9-11-16)21-22(20(30)17-5-1-2-7-19(17)32-21)31-13-4-14-33-24-28-27-23-18(26)6-3-12-29(23)24/h1-3,5-12H,4,13-14H2
InChIKeyMNOABGNOGNVNBC-UHFFFAOYSA-N
MW542.84 g/mol
LogP6.48
Rot. Bonds7

About 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one

2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one (PubChem CID 171061258) has the molecular formula C24H17BrClN3O3S and a molecular weight of 542.84 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one
PubChem CID171061258
Molecular FormulaC24H17BrClN3O3S
Molecular Weight542.84 g/mol
Exact Mass540.99
IUPAC Name2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one
SMILESO=c1c(OCCCSc2nnc3c(Cl)cccn23)c(-c2ccc(Br)cc2)oc2ccccc12
InChIInChI=1S/C24H17BrClN3O3S/c25-16-10-8-15(9-11-16)21-22(20(30)17-5-1-2-7-19(17)32-21)31-13-4-14-33-24-28-27-23-18(26)6-3-12-29(23)24/h1-3,5-12H,4,13-14H2
InChIKeyMNOABGNOGNVNBC-UHFFFAOYSA-N
XLogP6.48
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.84
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one (CID 171061258) is 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one is O=c1c(OCCCSc2nnc3c(Cl)cccn23)c(-c2ccc(Br)cc2)oc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one?
The InChIKey is MNOABGNOGNVNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClN3O3S/c25-16-10-8-15(9-11-16)21-22(20(30)17-5-1-2-7-19(17)32-21)31-13-4-14-33-24-28-27-23-18(26)6-3-12-29(23)24/h1-3,5-12H,4,13-14H2.
What are the key properties of 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one?
2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one has a molecular weight of 542.84 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]chromen-4-one is sourced from PubChem (CID 171061258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).