3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole

C16H12BrN5O4S — CID 155513702

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Br)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrN5O4S/c1-20-15(11-6-13(21(23)24)8-14(7-11)22(25)26)18-19-16(20)27-9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3
InChIKeyDXCHWWOQBNLVJQ-UHFFFAOYSA-N
MW450.27 g/mol
LogP4.35
Rot. Bonds6

About 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole (PubChem CID 155513702) has the molecular formula C16H12BrN5O4S and a molecular weight of 450.27 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
PubChem CID155513702
Molecular FormulaC16H12BrN5O4S
Molecular Weight450.27 g/mol
Exact Mass448.98
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2ccc(Br)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12BrN5O4S/c1-20-15(11-6-13(21(23)24)8-14(7-11)22(25)26)18-19-16(20)27-9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3
InChIKeyDXCHWWOQBNLVJQ-UHFFFAOYSA-N
XLogP4.35
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 15569407
4-Benzyl-3-benzylsulfanyl-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 151363208
3-[(4-Chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 152344898
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
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-Benzyl-3-(3,5-dinitrophenyl)-5-methylsulfanyl-1,2,4-triazole
CID 155520099
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
4-Benzyl-3-(3,5-dinitrophenyl)-5-octylsulfanyl-1,2,4-triazole
CID 155525713
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 155538602
4-Cyclohexyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 155539919

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole (CID 155513702) is 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole is Cn1c(SCc2ccc(Br)cc2)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is DXCHWWOQBNLVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O4S/c1-20-15(11-6-13(21(23)24)8-14(7-11)22(25)26)18-19-16(20)27-9-10-2-4-12(17)5-3-10/h2-8H,9H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 450.27 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 155513702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).