3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

C12H10N4O4S — CID 5042022

IUPAC3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nn2c(nc1=O)SCC2(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4S/c1-7-10(17)13-11-15(14-7)12(18,6-21-11)8-2-4-9(5-3-8)16(19)20/h2-5,18H,6H2,1H3
InChIKeyXRVNFPZPJPWUAX-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.65
Rot. Bonds2

About 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (PubChem CID 5042022) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
PubChem CID5042022
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nn2c(nc1=O)SCC2(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4S/c1-7-10(17)13-11-15(14-7)12(18,6-21-11)8-2-4-9(5-3-8)16(19)20/h2-5,18H,6H2,1H3
InChIKeyXRVNFPZPJPWUAX-UHFFFAOYSA-N
XLogP0.65
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-nitrophenyl)-1-propan-2-yl-3H-imidazo[1,2-a]pyrimidin-4-ium-2-ol
CID 56661638
3-methyl-5-(4-nitrophenyl)-4H-1,2-oxazol-5-ol
CID 5185606
2-hydroxy-2-(4-nitrophenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-12-one
CID 23257318
5-methyl-2-(4-nitrophenyl)-3-phenyl-4H-pyrazol-3-ol
CID 86185538
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
3-methyl-7-nitro-1,4-benzodiazepin-2-one
CID 54061398
5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
CID 50999869
5-hydroxy-4,4,5-trimethyl-1-(4-nitrophenyl)pyrrolidin-2-one
CID 23263783
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5347861
N-ethyl-4,6-dimethyl-N-(4-nitrophenyl)pyrimidin-2-amine
CID 3536579
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The IUPAC name of 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (CID 5042022) is 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.
What is the SMILES notation for 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The canonical SMILES for 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is Cc1nn2c(nc1=O)SCC2(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The InChIKey is XRVNFPZPJPWUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c1-7-10(17)13-11-15(14-7)12(18,6-21-11)8-2-4-9(5-3-8)16(19)20/h2-5,18H,6H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one has a molecular weight of 306.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-3-(4-nitrophenyl)-2H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is sourced from PubChem (CID 5042022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).