5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole

C13H10ClFN4S2 — CID 52520434

IUPAC5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
SMILESFc1ccc(CSc2nnnn2Cc2cccs2)c(Cl)c1
InChIInChI=1S/C13H10ClFN4S2/c14-12-6-10(15)4-3-9(12)8-21-13-16-17-18-19(13)7-11-2-1-5-20-11/h1-6H,7-8H2
InChIKeyFEWDKNKNYZHQPI-UHFFFAOYSA-N
MW340.84 g/mol
LogP3.87
Rot. Bonds5

About 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole

5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole (PubChem CID 52520434) has the molecular formula C13H10ClFN4S2 and a molecular weight of 340.84 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
PubChem CID52520434
Molecular FormulaC13H10ClFN4S2
Molecular Weight340.84 g/mol
Exact Mass340.00
IUPAC Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
SMILESFc1ccc(CSc2nnnn2Cc2cccs2)c(Cl)c1
InChIInChI=1S/C13H10ClFN4S2/c14-12-6-10(15)4-3-9(12)8-21-13-16-17-18-19(13)7-11-2-1-5-20-11/h1-6H,7-8H2
InChIKeyFEWDKNKNYZHQPI-UHFFFAOYSA-N
XLogP3.87
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole (CID 52520434) is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole is Fc1ccc(CSc2nnnn2Cc2cccs2)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole?
The InChIKey is FEWDKNKNYZHQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4S2/c14-12-6-10(15)4-3-9(12)8-21-13-16-17-18-19(13)7-11-2-1-5-20-11/h1-6H,7-8H2.
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole?
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole has a molecular weight of 340.84 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole is sourced from PubChem (CID 52520434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).