3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine

C12H10N6O2S — CID 43955309

IUPAC3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
SMILESCn1nnc2c(SCc3cccc([N+](=O)[O-])c3)ncnc21
InChIInChI=1S/C12H10N6O2S/c1-17-11-10(15-16-17)12(14-7-13-11)21-6-8-3-2-4-9(5-8)18(19)20/h2-5,7H,6H2,1H3
InChIKeyISXOGOFNETZXHB-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.96
Rot. Bonds4

About 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine

3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine (PubChem CID 43955309) has the molecular formula C12H10N6O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
PubChem CID43955309
Molecular FormulaC12H10N6O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
SMILESCn1nnc2c(SCc3cccc([N+](=O)[O-])c3)ncnc21
InChIInChI=1S/C12H10N6O2S/c1-17-11-10(15-16-17)12(14-7-13-11)21-6-8-3-2-4-9(5-8)18(19)20/h2-5,7H,6H2,1H3
InChIKeyISXOGOFNETZXHB-UHFFFAOYSA-N
XLogP1.96
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 7163556
4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine
CID 34244500
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888765
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
3-methyl-7-propylsulfanyltriazolo[4,5-d]pyrimidine
CID 43955287
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784
1-methyl-4-[[3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103987
1-(2,6-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650110
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
1-(3,4-dimethylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]tetrazole
CID 26650844
3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine (CID 43955309) is 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine is Cn1nnc2c(SCc3cccc([N+](=O)[O-])c3)ncnc21.
What is the InChIKey of 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
The InChIKey is ISXOGOFNETZXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O2S/c1-17-11-10(15-16-17)12(14-7-13-11)21-6-8-3-2-4-9(5-8)18(19)20/h2-5,7H,6H2,1H3.
What are the key properties of 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine?
3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine has a molecular weight of 302.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 43955309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).