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

C22H16N6OS — CID 170453974

IUPAC5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol
SMILESOc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)c2cccnc12
InChIInChI=1S/C22H16N6OS/c29-19-9-8-15(17-7-4-10-25-20(17)19)14-30-22-27-26-21(18-13-23-11-12-24-18)28(22)16-5-2-1-3-6-16/h1-13,29H,14H2
InChIKeyHOFQBWDOHPLNBB-UHFFFAOYSA-N
MW412.48 g/mol
LogP4.27
Rot. Bonds5

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

5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol (PubChem CID 170453974) has the molecular formula C22H16N6OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol
PubChem CID170453974
Molecular FormulaC22H16N6OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol
SMILESOc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)c2cccnc12
InChIInChI=1S/C22H16N6OS/c29-19-9-8-15(17-7-4-10-25-20(17)19)14-30-22-27-26-21(18-13-23-11-12-24-18)28(22)16-5-2-1-3-6-16/h1-13,29H,14H2
InChIKeyHOFQBWDOHPLNBB-UHFFFAOYSA-N
XLogP4.27
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol?
The IUPAC name of 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol (CID 170453974) is 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol.
What is the SMILES notation for 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol?
The canonical SMILES for 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol is Oc1ccc(CSc2nnc(-c3cnccn3)n2-c2ccccc2)c2cccnc12.
What is the InChIKey of 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol?
The InChIKey is HOFQBWDOHPLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS/c29-19-9-8-15(17-7-4-10-25-20(17)19)14-30-22-27-26-21(18-13-23-11-12-24-18)28(22)16-5-2-1-3-6-16/h1-13,29H,14H2.
What are the key properties of 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol?
5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol has a molecular weight of 412.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]quinolin-8-ol is sourced from PubChem (CID 170453974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).