5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole

C9H8ClFN4S — CID 5111178

IUPAC5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C9H8ClFN4S/c1-15-9(12-13-14-15)16-5-6-2-3-7(11)4-8(6)10/h2-4H,5H2,1H3
InChIKeyTZCZVBKVELGXIF-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.29
Rot. Bonds3

About 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole

5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole (PubChem CID 5111178) has the molecular formula C9H8ClFN4S and a molecular weight of 258.71 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole
PubChem CID5111178
Molecular FormulaC9H8ClFN4S
Molecular Weight258.71 g/mol
Exact Mass258.01
IUPAC Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1ccc(F)cc1Cl
InChIInChI=1S/C9H8ClFN4S/c1-15-9(12-13-14-15)16-5-6-2-3-7(11)4-8(6)10/h2-4H,5H2,1H3
InChIKeyTZCZVBKVELGXIF-UHFFFAOYSA-N
XLogP2.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole (CID 5111178) is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCc1ccc(F)cc1Cl.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is TZCZVBKVELGXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4S/c1-15-9(12-13-14-15)16-5-6-2-3-7(11)4-8(6)10/h2-4H,5H2,1H3.
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole?
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 258.71 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 5111178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).