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

C10H10N4O2S — CID 16764873

IUPAC4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1c(-c2n[nH]c(=S)n2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O2S/c1-6-7(4-3-5-8(6)14(15)16)9-11-12-10(17)13(9)2/h3-5H,1-2H3,(H,12,17)
InChIKeyHGRVFQHHOITPSN-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.36
Rot. Bonds2

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

4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 16764873) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID16764873
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1c(-c2n[nH]c(=S)n2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O2S/c1-6-7(4-3-5-8(6)14(15)16)9-11-12-10(17)13(9)2/h3-5H,1-2H3,(H,12,17)
InChIKeyHGRVFQHHOITPSN-UHFFFAOYSA-N
XLogP2.36
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-3-nitrophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115391575
3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 18408630
4-(2-methyl-3-nitrophenyl)pyrimidin-2-amine
CID 141210561
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
CID 165411409
3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 157036055
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 165411683
4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 47230688
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82528498
5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63690310
1-methyl-2-(2-nitrophenyl)-4,5-diphenylimidazole
CID 91262383
3-(2-methyl-3-nitrophenyl)pyrrole-2,5-dione
CID 106694913

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 16764873) is 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione is Cc1c(-c2n[nH]c(=S)n2C)cccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HGRVFQHHOITPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-6-7(4-3-5-8(6)14(15)16)9-11-12-10(17)13(9)2/h3-5H,1-2H3,(H,12,17).
What are the key properties of 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 250.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16764873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).