2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C12H9N5O2S — CID 71971846

IUPAC2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([N+](=O)[O-])c(Sc2nc3ncccn3n2)c1
InChIInChI=1S/C12H9N5O2S/c1-8-3-4-9(17(18)19)10(7-8)20-12-14-11-13-5-2-6-16(11)15-12/h2-7H,1H3
InChIKeyFCEGXQLMOYFFIU-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.49
Rot. Bonds3

About 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 71971846) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID71971846
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc([N+](=O)[O-])c(Sc2nc3ncccn3n2)c1
InChIInChI=1S/C12H9N5O2S/c1-8-3-4-9(17(18)19)10(7-8)20-12-14-11-13-5-2-6-16(11)15-12/h2-7H,1H3
InChIKeyFCEGXQLMOYFFIU-UHFFFAOYSA-N
XLogP2.49
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine 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

N,N-dimethyl-2-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 42895535
2-phenyl-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578511
3-bromo-N-(4-methyl-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462088
3-(4-nitrophenyl)-5-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46481822
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
ethane;8-(4-methylpyrimidin-2-yl)sulfanyl-5-nitroquinoline
CID 144616660
3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133369478
3-methyl-1-(3-methylsulfanyl-4-nitrophenyl)pyrazole
CID 134507873
N-[1-(4-tert-butylphenyl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 44824657
(2R)-N-(ethylcarbamoyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 40853802
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
N-[(2-chlorophenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 42928937

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 71971846) is 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc([N+](=O)[O-])c(Sc2nc3ncccn3n2)c1.
What is the InChIKey of 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FCEGXQLMOYFFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c1-8-3-4-9(17(18)19)10(7-8)20-12-14-11-13-5-2-6-16(11)15-12/h2-7H,1H3.
What are the key properties of 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 287.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-nitrophenyl)sulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 71971846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).