1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole

C11H11N5O4S2 — CID 122143772

IUPAC1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C1CC1
InChIInChI=1S/C11H11N5O4S2/c1-22(19,20)10-6-8(16(17)18)4-5-9(10)21-11-12-13-14-15(11)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyHFZOZVJGAVYHSC-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.47
Rot. Bonds5

About 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole

1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole (PubChem CID 122143772) has the molecular formula C11H11N5O4S2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole.

Molecular Properties

Compound Name1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole
PubChem CID122143772
Molecular FormulaC11H11N5O4S2
Molecular Weight341.37 g/mol
Exact Mass341.03
IUPAC Name1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C1CC1
InChIInChI=1S/C11H11N5O4S2/c1-22(19,20)10-6-8(16(17)18)4-5-9(10)21-11-12-13-14-15(11)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyHFZOZVJGAVYHSC-UHFFFAOYSA-N
XLogP1.47
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole?
The IUPAC name of 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole (CID 122143772) is 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole.
What is the SMILES notation for 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole?
The canonical SMILES for 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole is CS(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C1CC1.
What is the InChIKey of 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole?
The InChIKey is HFZOZVJGAVYHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S2/c1-22(19,20)10-6-8(16(17)18)4-5-9(10)21-11-12-13-14-15(11)7-2-3-7/h4-7H,2-3H2,1H3.
What are the key properties of 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole?
1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole has a molecular weight of 341.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(2-methylsulfonyl-4-nitrophenyl)sulfanyltetrazole is sourced from PubChem (CID 122143772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).