3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C13H12N4O2S — CID 63835072

IUPAC3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc3ccccc3cc2CO)n[nH]c1=O
InChIInChI=1S/C13H12N4O2S/c1-17-12(19)15-16-13(17)20-11-9(7-18)6-8-4-2-3-5-10(8)14-11/h2-6,18H,7H2,1H3,(H,15,19)
InChIKeyJMGQNMMKALJYSC-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.30
Rot. Bonds3

About 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 63835072) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID63835072
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc3ccccc3cc2CO)n[nH]c1=O
InChIInChI=1S/C13H12N4O2S/c1-17-12(19)15-16-13(17)20-11-9(7-18)6-8-4-2-3-5-10(8)14-11/h2-6,18H,7H2,1H3,(H,15,19)
InChIKeyJMGQNMMKALJYSC-UHFFFAOYSA-N
XLogP1.30
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 63835072) is 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc3ccccc3cc2CO)n[nH]c1=O.
What is the InChIKey of 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is JMGQNMMKALJYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-17-12(19)15-16-13(17)20-11-9(7-18)6-8-4-2-3-5-10(8)14-11/h2-6,18H,7H2,1H3,(H,15,19).
What are the key properties of 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 288.33 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)quinolin-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63835072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).