5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol

C24H18N4OS — CID 170454042

IUPAC5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol
SMILESOc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c2cccnc12
InChIInChI=1S/C24H18N4OS/c29-21-14-13-18(20-12-7-15-25-22(20)21)16-30-24-27-26-23(17-8-3-1-4-9-17)28(24)19-10-5-2-6-11-19/h1-15,29H,16H2
InChIKeyJIWJKKPWBZGVHA-UHFFFAOYSA-N
MW410.50 g/mol
LogP5.48
Rot. Bonds5

About 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol

5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol (PubChem CID 170454042) has the molecular formula C24H18N4OS and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol
PubChem CID170454042
Molecular FormulaC24H18N4OS
Molecular Weight410.50 g/mol
Exact Mass410.12
IUPAC Name5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol
SMILESOc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c2cccnc12
InChIInChI=1S/C24H18N4OS/c29-21-14-13-18(20-12-7-15-25-22(20)21)16-30-24-27-26-23(17-8-3-1-4-9-17)28(24)19-10-5-2-6-11-19/h1-15,29H,16H2
InChIKeyJIWJKKPWBZGVHA-UHFFFAOYSA-N
XLogP5.48
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol?
The IUPAC name of 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol (CID 170454042) is 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol.
What is the SMILES notation for 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol?
The canonical SMILES for 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol is Oc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c2cccnc12.
What is the InChIKey of 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol?
The InChIKey is JIWJKKPWBZGVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS/c29-21-14-13-18(20-12-7-15-25-22(20)21)16-30-24-27-26-23(17-8-3-1-4-9-17)28(24)19-10-5-2-6-11-19/h1-15,29H,16H2.
What are the key properties of 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol?
5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol has a molecular weight of 410.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol is sourced from PubChem (CID 170454042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).