4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione

C11H9N3S — CID 19837109

IUPAC4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCc1cc2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C11H9N3S/c1-7-6-8-4-2-3-5-9(8)14-10(7)12-13-11(14)15/h2-6H,1H3,(H,13,15)
InChIKeyQLLRNRNVIDUGEO-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.85
Rot. Bonds

About 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione

4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione (PubChem CID 19837109) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione.

Molecular Properties

Compound Name4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
PubChem CID19837109
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCc1cc2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C11H9N3S/c1-7-6-8-4-2-3-5-9(8)14-10(7)12-13-11(14)15/h2-6H,1H3,(H,13,15)
InChIKeyQLLRNRNVIDUGEO-UHFFFAOYSA-N
XLogP2.85
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione
CID 10520111
6-methyl-5-phenyl-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thione
CID 89466120
5-[3-(3-sulfanylidene-2H-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)phenyl]-2H-[1,2,4]triazolo[4,3-c]quinazoline-3-thione
CID 10600718
3-(1-benzothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 67070517
3-(1-benzothiophen-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390129
1-methyl-[1,2,4]triazolo[4,3-a]quinolin-4-ol
CID 123586465
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7064071
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
4-(3,5-dimethylphenyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589456
4-amino-3-(1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 61406469
2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 139436081

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The IUPAC name of 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione (CID 19837109) is 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione.
What is the SMILES notation for 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The canonical SMILES for 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione is Cc1cc2ccccc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The InChIKey is QLLRNRNVIDUGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-7-6-8-4-2-3-5-9(8)14-10(7)12-13-11(14)15/h2-6H,1H3,(H,13,15).
What are the key properties of 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione has a molecular weight of 215.28 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione is sourced from PubChem (CID 19837109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).