2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole

C15H10N8O8S — CID 122191533

IUPAC2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(Cn2nnc(SCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N8O8S/c24-20(25)11-2-1-10(14(6-11)23(30)31)8-32-15-16-18-19(17-15)7-9-3-12(21(26)27)5-13(4-9)22(28)29/h1-6H,7-8H2
InChIKeyLLLLBNMDMAVQNF-UHFFFAOYSA-N
MW462.36 g/mol
LogP2.65
Rot. Bonds9

About 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole

2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole (PubChem CID 122191533) has the molecular formula C15H10N8O8S and a molecular weight of 462.36 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole
PubChem CID122191533
Molecular FormulaC15H10N8O8S
Molecular Weight462.36 g/mol
Exact Mass462.03
IUPAC Name2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(Cn2nnc(SCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H10N8O8S/c24-20(25)11-2-1-10(14(6-11)23(30)31)8-32-15-16-18-19(17-15)7-9-3-12(21(26)27)5-13(4-9)22(28)29/h1-6H,7-8H2
InChIKeyLLLLBNMDMAVQNF-UHFFFAOYSA-N
XLogP2.65
TPSA216.16 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,4-dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
2-[(2,4-dinitrophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 127045767
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
4-(chloromethyl)-1-[(2,4-dinitrophenyl)methyl]imidazole
CID 106720668
5-[(3,5-dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
[1-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250
5-(3,5-dinitrophenyl)-2-[(3-methoxyphenyl)methyl]tetrazole
CID 121406219
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
1-[(2,4-dinitrophenyl)methyl]-4,5-dimethylimidazole
CID 116621762
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082492
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole (CID 122191533) is 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole is O=[N+]([O-])c1cc(Cn2nnc(SCc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is LLLLBNMDMAVQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N8O8S/c24-20(25)11-2-1-10(14(6-11)23(30)31)8-32-15-16-18-19(17-15)7-9-3-12(21(26)27)5-13(4-9)22(28)29/h1-6H,7-8H2.
What are the key properties of 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole?
2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 462.36 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methyl]-5-[(2,4-dinitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 122191533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).