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

C14H9ClN6O4S — CID 90683167

IUPAC1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2
InChIKeyHKTSZUQZXDEFPH-UHFFFAOYSA-N
MW392.78 g/mol
LogP3.42
Rot. Bonds6

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

1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole (PubChem CID 90683167) has the molecular formula C14H9ClN6O4S and a molecular weight of 392.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
PubChem CID90683167
Molecular FormulaC14H9ClN6O4S
Molecular Weight392.78 g/mol
Exact Mass392.01
IUPAC Name1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
SMILESO=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Cl)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2
InChIKeyHKTSZUQZXDEFPH-UHFFFAOYSA-N
XLogP3.42
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 53.42
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-[[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-(3,5-dinitrophenyl)tetrazole
CID 137635100
1-Benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683126
1-(4-Bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683166
1-(3,4-Dichlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683168
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
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-phenyl-tetrazole
CID 15272328
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-(3-nitrophenyl)tetrazole
CID 90683121
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683122

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole (CID 90683167) is 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole is O=[N+]([O-])c1cc(CSc2nnnn2-c2ccc(Cl)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
The InChIKey is HKTSZUQZXDEFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6O4S/c15-10-1-3-11(4-2-10)19-14(16-17-18-19)26-8-9-5-12(20(22)23)7-13(6-9)21(24)25/h1-7H,8H2.
What are the key properties of 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole?
1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole has a molecular weight of 392.78 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 90683167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).