2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one

C25H19Cl2N3O4S — CID 171061277

IUPAC2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(OCCCSc3nnc4c(Cl)cccn34)c(-c3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C25H19Cl2N3O4S/c1-32-17-9-10-18-20(14-17)34-22(15-5-7-16(26)8-6-15)23(21(18)31)33-12-3-13-35-25-29-28-24-19(27)4-2-11-30(24)25/h2,4-11,14H,3,12-13H2,1H3
InChIKeyXIDLZUZYPLZCCX-UHFFFAOYSA-N
MW528.42 g/mol
LogP6.38
Rot. Bonds8

About 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one

2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one (PubChem CID 171061277) has the molecular formula C25H19Cl2N3O4S and a molecular weight of 528.42 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one
PubChem CID171061277
Molecular FormulaC25H19Cl2N3O4S
Molecular Weight528.42 g/mol
Exact Mass527.05
IUPAC Name2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one
SMILESCOc1ccc2c(=O)c(OCCCSc3nnc4c(Cl)cccn34)c(-c3ccc(Cl)cc3)oc2c1
InChIInChI=1S/C25H19Cl2N3O4S/c1-32-17-9-10-18-20(14-17)34-22(15-5-7-16(26)8-6-15)23(21(18)31)33-12-3-13-35-25-29-28-24-19(27)4-2-11-30(24)25/h2,4-11,14H,3,12-13H2,1H3
InChIKeyXIDLZUZYPLZCCX-UHFFFAOYSA-N
XLogP6.38
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one (CID 171061277) is 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one is COc1ccc2c(=O)c(OCCCSc3nnc4c(Cl)cccn34)c(-c3ccc(Cl)cc3)oc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one?
The InChIKey is XIDLZUZYPLZCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4S/c1-32-17-9-10-18-20(14-17)34-22(15-5-7-16(26)8-6-15)23(21(18)31)33-12-3-13-35-25-29-28-24-19(27)4-2-11-30(24)25/h2,4-11,14H,3,12-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one?
2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one has a molecular weight of 528.42 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propoxy]-7-methoxychromen-4-one is sourced from PubChem (CID 171061277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).