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

C10H10N4O2S — CID 676728

IUPAC4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCn1cnnc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O2S/c1-13-7-11-12-10(13)17-6-8-4-2-3-5-9(8)14(15)16/h2-5,7H,6H2,1H3
InChIKeyWBLWFZNICSSJMF-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.02
Rot. Bonds4

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

4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 676728) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID676728
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCn1cnnc1SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O2S/c1-13-7-11-12-10(13)17-6-8-4-2-3-5-9(8)14(15)16/h2-5,7H,6H2,1H3
InChIKeyWBLWFZNICSSJMF-UHFFFAOYSA-N
XLogP2.02
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.02
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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Related Compounds

5-(((4-Nitrophenyl)methyl)sulfonyl)-1H-1,2,4-triazole
CID 1422361
6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 915083
5-({2-nitrobenzyl}sulfanyl)-1-methyl-1H-tetraazole
CID 900999
3-(methylthio)-N-(4-nitrobenzylidene)-4H-1,2,4-triazol-4-amine
CID 5343366
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-methyl-tetrazole
CID 90683124
3-[(4-Nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 616816
4-Methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2458027
1-Methyl-5-(4-nitro-benzylsulfanyl)-1H-tetrazole
CID 861458
3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl)ethyl)aniline
CID 61262025
3-(3-Nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273656
3-(2-Nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273657
3-(2,4-Dinitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 5273660

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 676728) is 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole is Cn1cnnc1SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is WBLWFZNICSSJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-13-7-11-12-10(13)17-6-8-4-2-3-5-9(8)14(15)16/h2-5,7H,6H2,1H3.
What are the key properties of 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole?
4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 250.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 676728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).