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

C9H7N5O4S — CID 18408630

IUPAC3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]c1=S
InChIInChI=1S/C9H7N5O4S/c1-12-8(10-11-9(12)19)6-3-2-5(13(15)16)4-7(6)14(17)18/h2-4H,1H3,(H,11,19)
InChIKeyWRTGGJWRWSPFQB-UHFFFAOYSA-N
MW281.25 g/mol
LogP1.96
Rot. Bonds3

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

3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 18408630) has the molecular formula C9H7N5O4S and a molecular weight of 281.25 g/mol. Its IUPAC name is 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID18408630
Molecular FormulaC9H7N5O4S
Molecular Weight281.25 g/mol
Exact Mass281.02
IUPAC Name3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]c1=S
InChIInChI=1S/C9H7N5O4S/c1-12-8(10-11-9(12)19)6-3-2-5(13(15)16)4-7(6)14(17)18/h2-4H,1H3,(H,11,19)
InChIKeyWRTGGJWRWSPFQB-UHFFFAOYSA-N
XLogP1.96
TPSA119.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 157036055
4-methyl-3-(2-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 16764873
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4-(3-nitrophenyl)benzonitrile
CID 165411409
3-[1-ethyl-3-(3-nitrophenyl)pyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 165411683
4-ethyl-3-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783582
4-cyclopropyl-3-(2-methyl-5-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391613
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389362
4-methyl-3-[2-(3-nitrophenyl)propyl]-1H-1,2,4-triazole-5-thione
CID 139350280
5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
CID 169402058
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
3-methyl-4-[(4-nitrophenyl)methylamino]-1H-1,2,4-triazole-5-thione
CID 4725511

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 18408630) is 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n[nH]c1=S.
What is the InChIKey of 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WRTGGJWRWSPFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4S/c1-12-8(10-11-9(12)19)6-3-2-5(13(15)16)4-7(6)14(17)18/h2-4H,1H3,(H,11,19).
What are the key properties of 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 281.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18408630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).