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

C12H12N4O2S — CID 53263259

IUPAC3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C12H12N4O2S/c1-3-6-15-11(13-14-12(15)19)9-5-4-8(2)10(7-9)16(17)18/h3-5,7H,1,6H2,2H3,(H,14,19)
InChIKeyDBNBUECNOIOVPG-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.01
Rot. Bonds4

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

3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 53263259) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID53263259
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]c1=S
InChIInChI=1S/C12H12N4O2S/c1-3-6-15-11(13-14-12(15)19)9-5-4-8(2)10(7-9)16(17)18/h3-5,7H,1,6H2,2H3,(H,14,19)
InChIKeyDBNBUECNOIOVPG-UHFFFAOYSA-N
XLogP3.01
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
3-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 695154
3-[4-(diethylamino)phenyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3804133
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
4-(2-methoxyethyl)-3-(3-methoxy-4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 104783587
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
4-(dimethylamino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 24667398
1-(4-methyl-3-nitrophenyl)-4-prop-2-enylpiperazine
CID 22345192
3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole
CID 141430346
4-(2-methylpropyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 115391670
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 53263259) is 3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]c1=S.
What is the InChIKey of 3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DBNBUECNOIOVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-3-6-15-11(13-14-12(15)19)9-5-4-8(2)10(7-9)16(17)18/h3-5,7H,1,6H2,2H3,(H,14,19).
What are the key properties of 3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 276.32 g/mol, XLogP of 3.01, 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-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53263259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).