8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline

C23H15N5O2S — CID 3071025

IUPAC8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)c2ncccc12
InChIInChI=1S/C23H15N5O2S/c29-28(30)19-13-14-20(21-18(19)12-7-15-24-21)31-23-26-25-22(16-8-3-1-4-9-16)27(23)17-10-5-2-6-11-17/h1-15H
InChIKeyRAPJMMAHETVTFD-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.54
Rot. Bonds5

About 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline

8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline (PubChem CID 3071025) has the molecular formula C23H15N5O2S and a molecular weight of 425.47 g/mol. Its IUPAC name is 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline.

Molecular Properties

Compound Name8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline
PubChem CID3071025
Molecular FormulaC23H15N5O2S
Molecular Weight425.47 g/mol
Exact Mass425.09
IUPAC Name8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)c2ncccc12
InChIInChI=1S/C23H15N5O2S/c29-28(30)19-13-14-20(21-18(19)12-7-15-24-21)31-23-26-25-22(16-8-3-1-4-9-16)27(23)17-10-5-2-6-11-17/h1-15H
InChIKeyRAPJMMAHETVTFD-UHFFFAOYSA-N
XLogP5.54
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline?
The IUPAC name of 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline (CID 3071025) is 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline.
What is the SMILES notation for 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline?
The canonical SMILES for 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline is O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)c2ncccc12.
What is the InChIKey of 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline?
The InChIKey is RAPJMMAHETVTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O2S/c29-28(30)19-13-14-20(21-18(19)12-7-15-24-21)31-23-26-25-22(16-8-3-1-4-9-16)27(23)17-10-5-2-6-11-17/h1-15H.
What are the key properties of 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline?
8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline has a molecular weight of 425.47 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroquinoline is sourced from PubChem (CID 3071025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).