[2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol

C12H10N4OS — CID 63814117

IUPAC[2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol
SMILESOCc1cc2ccccc2nc1Sc1ncn[nH]1
InChIInChI=1S/C12H10N4OS/c17-6-9-5-8-3-1-2-4-10(8)15-11(9)18-12-13-7-14-16-12/h1-5,7,17H,6H2,(H,13,14,16)
InChIKeyIQQPXFBAVOVFDY-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.00
Rot. Bonds3

About [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol

[2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol (PubChem CID 63814117) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol.

Molecular Properties

Compound Name[2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol
PubChem CID63814117
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name[2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol
SMILESOCc1cc2ccccc2nc1Sc1ncn[nH]1
InChIInChI=1S/C12H10N4OS/c17-6-9-5-8-3-1-2-4-10(8)15-11(9)18-12-13-7-14-16-12/h1-5,7,17H,6H2,(H,13,14,16)
InChIKeyIQQPXFBAVOVFDY-UHFFFAOYSA-N
XLogP2.00
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol?
The IUPAC name of [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol (CID 63814117) is [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol.
What is the SMILES notation for [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol?
The canonical SMILES for [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol is OCc1cc2ccccc2nc1Sc1ncn[nH]1.
What is the InChIKey of [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol?
The InChIKey is IQQPXFBAVOVFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c17-6-9-5-8-3-1-2-4-10(8)15-11(9)18-12-13-7-14-16-12/h1-5,7,17H,6H2,(H,13,14,16).
What are the key properties of [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol?
[2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol has a molecular weight of 258.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-1,2,4-triazol-5-ylsulfanyl)quinolin-3-yl]methanol is sourced from PubChem (CID 63814117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).