5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole

C11H10F3N5O3S — CID 60620389

IUPAC5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCOc1ccc(CSc2nnnn2CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N5O3S/c1-22-9-3-2-7(4-8(9)19(20)21)5-23-10-15-16-17-18(10)6-11(12,13)14/h2-4H,5-6H2,1H3
InChIKeyRPYQYLAJYCTPJK-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.44
Rot. Bonds6

About 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole

5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 60620389) has the molecular formula C11H10F3N5O3S and a molecular weight of 349.29 g/mol. Its IUPAC name is 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID60620389
Molecular FormulaC11H10F3N5O3S
Molecular Weight349.29 g/mol
Exact Mass349.05
IUPAC Name5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCOc1ccc(CSc2nnnn2CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N5O3S/c1-22-9-3-2-7(4-8(9)19(20)21)5-23-10-15-16-17-18(10)6-11(12,13)14/h2-4H,5-6H2,1H3
InChIKeyRPYQYLAJYCTPJK-UHFFFAOYSA-N
XLogP2.44
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole (CID 60620389) is 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole is COc1ccc(CSc2nnnn2CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is RPYQYLAJYCTPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3S/c1-22-9-3-2-7(4-8(9)19(20)21)5-23-10-15-16-17-18(10)6-11(12,13)14/h2-4H,5-6H2,1H3.
What are the key properties of 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole?
5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 349.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 60620389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).