1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole

C14H8Cl2N6O4S — CID 90683168

IUPAC1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8Cl2N6O4S/c15-12-2-1-9(6-13(12)16)20-14(17-18-19-20)27-7-8-3-10(21(23)24)5-11(4-8)22(25)26/h1-6H,7H2
InChIKeyZAMWAIQELKLLGX-UHFFFAOYSA-N
MW427.23 g/mol
LogP4.08
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole

1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole (PubChem CID 90683168) has the molecular formula C14H8Cl2N6O4S and a molecular weight of 427.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
PubChem CID90683168
Molecular FormulaC14H8Cl2N6O4S
Molecular Weight427.23 g/mol
Exact Mass425.97
IUPAC Name1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H8Cl2N6O4S/c15-12-2-1-9(6-13(12)16)20-14(17-18-19-20)27-7-8-3-10(21(23)24)5-11(4-8)22(25)26/h1-6H,7H2
InChIKeyZAMWAIQELKLLGX-UHFFFAOYSA-N
XLogP4.08
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1H-Tetrazole, 5-[[(3,5-dinitrophenyl)methyl]thio]-1-phenyl-
CID 3086137
2-[4-[1-(3,4-Dichlorophenyl)tetrazol-5-yl]sulfanylbutyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137646178
2-[[1-(3,4-Dichlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137652251
2-[2-[1-(3,4-Dichlorophenyl)tetrazol-5-yl]sulfanylethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137655077
2-[3-[1-(3,4-Dichlorophenyl)tetrazol-5-yl]sulfanylpropyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137658401
1-(4-Chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683167
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-[(3,4-Dichlorophenyl)methylsulfanyl]-1-(3,5-dinitrophenyl)tetrazole
CID 137633089
5-Benzylsulfanyl-1-(3,5-dinitrophenyl)tetrazole
CID 137651552
5-[(4-Chlorophenyl)methylsulfanyl]-1-(3,5-dinitrophenyl)tetrazole
CID 137661777
4-(3,4-Dichlorophenyl)-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 155559145
5-Benzylsulfanyl-1-(3,4-dichlorophenyl)tetrazole
CID 6483374

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole (CID 90683168) is 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole is O=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is ZAMWAIQELKLLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N6O4S/c15-12-2-1-9(6-13(12)16)20-14(17-18-19-20)27-7-8-3-10(21(23)24)5-11(4-8)22(25)26/h1-6H,7H2.
What are the key properties of 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 427.23 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 90683168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).