5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole

C9H8F2N4S — CID 581253

IUPAC5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1c(F)cccc1F
InChIInChI=1S/C9H8F2N4S/c1-15-9(12-13-14-15)16-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3
InChIKeyNJUQHCNCNLCKPX-UHFFFAOYSA-N
MW242.25 g/mol
LogP1.78
Rot. Bonds3

About 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole

5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole (PubChem CID 581253) has the molecular formula C9H8F2N4S and a molecular weight of 242.25 g/mol. Its IUPAC name is 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole
PubChem CID581253
Molecular FormulaC9H8F2N4S
Molecular Weight242.25 g/mol
Exact Mass242.04
IUPAC Name5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1c(F)cccc1F
InChIInChI=1S/C9H8F2N4S/c1-15-9(12-13-14-15)16-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3
InChIKeyNJUQHCNCNLCKPX-UHFFFAOYSA-N
XLogP1.78
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazole
CID 780423
5-[(4-Fluorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2266188
5-[(4-Chlorophenyl)methylsulfanyl]-1-methyltetrazole
CID 2141460
1-Methyl-5-[[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole
CID 2194106
1-Methyl-5-[(4-methylphenyl)methylsulfanyl]tetrazole
CID 647032
5-(2-Fluoro-benzylsulfanyl)-1-methyl-1H-tetrazole
CID 656320
(E)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-en-1-amine
CID 1817779
3-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 878923
5-(benzylsulfanyl)-1-methyl-1H-tetrazole
CID 2141459
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-phenylprop-2-yn-1-amine
CID 666472
3-[(4-Fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 738290
N'-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N,N-dimethylmethanimidamide
CID 5878814

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole (CID 581253) is 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCc1c(F)cccc1F.
What is the InChIKey of 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is NJUQHCNCNLCKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4S/c1-15-9(12-13-14-15)16-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3.
What are the key properties of 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole?
5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 242.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-difluorophenyl)methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 581253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).