1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one

C13H12F2N6O2S — CID 140666949

IUPAC1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)F)c2COc2ccn[nH]2)c1=O
InChIInChI=1S/C13H12F2N6O2S/c1-20-13(22)21(19-18-20)9-3-2-4-10(24-12(14)15)8(9)7-23-11-5-6-16-17-11/h2-6,12H,7H2,1H3,(H,16,17)
InChIKeyDNRHLHNQWGDCGP-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.58
Rot. Bonds6

About 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one

1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140666949) has the molecular formula C13H12F2N6O2S and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140666949
Molecular FormulaC13H12F2N6O2S
Molecular Weight354.34 g/mol
Exact Mass354.07
IUPAC Name1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SC(F)F)c2COc2ccn[nH]2)c1=O
InChIInChI=1S/C13H12F2N6O2S/c1-20-13(22)21(19-18-20)9-3-2-4-10(24-12(14)15)8(9)7-23-11-5-6-16-17-11/h2-6,12H,7H2,1H3,(H,16,17)
InChIKeyDNRHLHNQWGDCGP-UHFFFAOYSA-N
XLogP1.58
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666972
1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666959
1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803347
1-[3-(difluoromethylsulfanyl)-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803988
1-[3-cyclopropyl-5-fluoro-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723831
1-[2-[[2-(difluoromethyl)phenoxy]methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803538
1-methyl-4-[3-methylsulfanyl-2-(pyrazol-1-id-3-yloxymethyl)phenyl]tetrazol-5-one;yttrium
CID 140666970
1-methyl-4-[3-methylsulfanyl-2-(1H-pyrazol-5-yloxymethyl)phenyl]-5H-tetrazole
CID 141428238
1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 140804012
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236635
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one (CID 140666949) is 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(SC(F)F)c2COc2ccn[nH]2)c1=O.
What is the InChIKey of 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is DNRHLHNQWGDCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N6O2S/c1-20-13(22)21(19-18-20)9-3-2-4-10(24-12(14)15)8(9)7-23-11-5-6-16-17-11/h2-6,12H,7H2,1H3,(H,16,17).
What are the key properties of 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 354.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140666949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).