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

C14H16N6O4S — CID 90683127

IUPAC1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N6O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyVADUKVQVZHKWIU-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.29
Rot. Bonds6

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

1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole (PubChem CID 90683127) has the molecular formula C14H16N6O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
PubChem CID90683127
Molecular FormulaC14H16N6O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N6O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2
InChIKeyVADUKVQVZHKWIU-UHFFFAOYSA-N
XLogP3.29
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.29
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
5-({2-nitrobenzyl}sulfanyl)-1-methyl-1H-tetraazole
CID 900999
2-[(1-Cyclohexyltetrazol-5-yl)sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137660575
5-[(3,5-Dinitrophenyl)methylselanyl]-1-hexyl-tetrazole
CID 90683069
1-Benzyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
CID 90683070
1-Cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
CID 90683071
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-hexyl-tetrazole
CID 90683125
1-Benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683126
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
1-Benzyl-5-(3,5-dinitrophenyl)sulfanyltetrazole
CID 137640685
5-Benzylsulfanyl-1-(3,5-dinitrophenyl)tetrazole
CID 137651552
1-Cyclohexyl-5-(3,5-dinitrophenyl)sulfanyltetrazole
CID 137659178

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole (CID 90683127) is 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole is O=[N+]([O-])c1cc(CSc2nnnn2C2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is VADUKVQVZHKWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4S/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h6-8,11H,1-5,9H2.
What are the key properties of 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 364.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 90683127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).