1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole

C10H10N4O2S — CID 726144

IUPAC1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCSc1nc(-c2ccc([N+](=O)[O-])cc2)nn1C
InChIInChI=1S/C10H10N4O2S/c1-13-10(17-2)11-9(12-13)7-3-5-8(6-4-7)14(15)16/h3-6H,1-2H3
InChIKeyNSTULHRAEJNURH-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.11
Rot. Bonds3

About 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole

1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole (PubChem CID 726144) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole
PubChem CID726144
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole
SMILESCSc1nc(-c2ccc([N+](=O)[O-])cc2)nn1C
InChIInChI=1S/C10H10N4O2S/c1-13-10(17-2)11-9(12-13)7-3-5-8(6-4-7)14(15)16/h3-6H,1-2H3
InChIKeyNSTULHRAEJNURH-UHFFFAOYSA-N
XLogP2.11
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole (CID 726144) is 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole is CSc1nc(-c2ccc([N+](=O)[O-])cc2)nn1C.
What is the InChIKey of 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole?
The InChIKey is NSTULHRAEJNURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-13-10(17-2)11-9(12-13)7-3-5-8(6-4-7)14(15)16/h3-6H,1-2H3.
What are the key properties of 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole?
1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole has a molecular weight of 250.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfanyl-3-(4-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 726144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).