3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole

C12H12N4O2S — CID 775662

IUPAC3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SC)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O2S/c1-3-7-15-11(13-14-12(15)19-2)9-5-4-6-10(8-9)16(17)18/h3-6,8H,1,7H2,2H3
InChIKeyGMBHPWLXQBSOBR-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.76
Rot. Bonds5

About 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole

3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 775662) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID775662
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SC)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O2S/c1-3-7-15-11(13-14-12(15)19-2)9-5-4-6-10(8-9)16(17)18/h3-6,8H,1,7H2,2H3
InChIKeyGMBHPWLXQBSOBR-UHFFFAOYSA-N
XLogP2.76
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2326909
4-Methyl-3-(3-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228130
[3-(6-Methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)phenyl]amine
CID 3949394
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
3-Benzylsulfanyl-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155569154
4-benzyl-3-(methylthio)-5-(3-nitrophenyl)-4H-1,2,4-triazole
CID 775665
4-methyl-3-{[2-nitro-4-(trifluoromethyl)phenyl]thio}-5-phenyl-4H-1,2,4-triazole
CID 1328875
4-Methyl-3-(4-nitrophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228135
4-Benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 155520099
4-Benzyl-3-[3-nitro-5-(trifluoromethyl)phenyl]-5-octylsulfanyl-1,2,4-triazole
CID 155524124
4-Benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole
CID 155524666
4-Benzyl-3-(3,5-dinitrophenyl)-5-propylsulfanyl-1,2,4-triazole
CID 155525706

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole (CID 775662) is 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SC)nnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is GMBHPWLXQBSOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-3-7-15-11(13-14-12(15)19-2)9-5-4-6-10(8-9)16(17)18/h3-6,8H,1,7H2,2H3.
What are the key properties of 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole?
3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 276.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 775662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).