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

C12H14N4O2S — CID 115391525

IUPAC3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C12H14N4O2S/c1-3-6-15-11(13-14-12(15)19)9-5-4-8(2)10(7-9)16(17)18/h4-5,7H,3,6H2,1-2H3,(H,14,19)
InChIKeyQHTCLDMONKOJHH-UHFFFAOYSA-N
MW278.34 g/mol
LogP3.23
Rot. Bonds4

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

3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391525) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115391525
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C12H14N4O2S/c1-3-6-15-11(13-14-12(15)19)9-5-4-8(2)10(7-9)16(17)18/h4-5,7H,3,6H2,1-2H3,(H,14,19)
InChIKeyQHTCLDMONKOJHH-UHFFFAOYSA-N
XLogP3.23
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 53.23
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-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263259
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783587
3-(3-nitrophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
CID 165350812
3-(2,3-dihydro-1H-inden-5-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300047
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 115391525) is 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QHTCLDMONKOJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-6-15-11(13-14-12(15)19)9-5-4-8(2)10(7-9)16(17)18/h4-5,7H,3,6H2,1-2H3,(H,14,19).
What are the key properties of 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 278.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).