4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C10H8N4OS — CID 7064071

IUPAC4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C10H8N4OS/c1-13-8(15)6-4-2-3-5-7(6)14-9(13)11-12-10(14)16/h2-5H,1H3,(H,12,16)
InChIKeyAWMQHQDTPFMYHT-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.24
Rot. Bonds

About 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7064071) has the molecular formula C10H8N4OS and a molecular weight of 232.27 g/mol. Its IUPAC name is 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID7064071
Molecular FormulaC10H8N4OS
Molecular Weight232.27 g/mol
Exact Mass232.04
IUPAC Name4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C10H8N4OS/c1-13-8(15)6-4-2-3-5-7(6)14-9(13)11-12-10(14)16/h2-5H,1H3,(H,12,16)
InChIKeyAWMQHQDTPFMYHT-UHFFFAOYSA-N
XLogP1.24
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methylbenzimidazolo[1,2-a]quinazolin-5-one
CID 59232444
1-(aminomethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 94830242
7-(dimethylamino)-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162644184
4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 1243921
5-methylbenzimidazolo[2,1-b]quinazolin-12-one
CID 13458566
4-[(4-chlorophenyl)methyl]-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
CID 141384758
4-methyl-1-[(2-methylphenyl)sulfanylmethyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60561386
7-morpholin-4-yl-4-(2-phenylethyl)-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162673177
1-[[benzyl(ethyl)amino]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18087361
4-methyl-3-phenyl-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-5-one
CID 6622992
1,3-dimethyl-2-selanylidenequinazolin-4-one
CID 102491232
1-[(4-ethylanilino)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17460472

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7064071) is 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AWMQHQDTPFMYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4OS/c1-13-8(15)6-4-2-3-5-7(6)14-9(13)11-12-10(14)16/h2-5H,1H3,(H,12,16).
What are the key properties of 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 232.27 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7064071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).