2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione

C18H14Cl2N4O2S — CID 2547330

IUPAC2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C18H14Cl2N4O2S/c19-11-9-14(20)15-21-22-18(24(15)10-11)27-8-4-3-7-23-16(25)12-5-1-2-6-13(12)17(23)26/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeySFDCFRPPNYYDAH-UHFFFAOYSA-N
MW421.31 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione

2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione (PubChem CID 2547330) has the molecular formula C18H14Cl2N4O2S and a molecular weight of 421.31 g/mol. Its IUPAC name is 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione
PubChem CID2547330
Molecular FormulaC18H14Cl2N4O2S
Molecular Weight421.31 g/mol
Exact Mass420.02
IUPAC Name2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCSc1nnc2c(Cl)cc(Cl)cn12
InChIInChI=1S/C18H14Cl2N4O2S/c19-11-9-14(20)15-21-22-18(24(15)10-11)27-8-4-3-7-23-16(25)12-5-1-2-6-13(12)17(23)26/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeySFDCFRPPNYYDAH-UHFFFAOYSA-N
XLogP4.20
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione (CID 2547330) is 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCSc1nnc2c(Cl)cc(Cl)cn12.
What is the InChIKey of 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is SFDCFRPPNYYDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S/c19-11-9-14(20)15-21-22-18(24(15)10-11)27-8-4-3-7-23-16(25)12-5-1-2-6-13(12)17(23)26/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione?
2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 421.31 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 2547330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).