1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one

C18H17F2N5O3S — CID 166044410

IUPAC1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one
SMILESCS(=O)(=O)c1ccc(-c2cccc(-n3nnn(CC(CN)=C(F)F)c3=O)c2)cc1
InChIInChI=1S/C18H17F2N5O3S/c1-29(27,28)16-7-5-12(6-8-16)13-3-2-4-15(9-13)25-18(26)24(22-23-25)11-14(10-21)17(19)20/h2-9H,10-11,21H2,1H3
InChIKeyGYYZTTHESZXTNT-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.61
Rot. Bonds6

About 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one

1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one (PubChem CID 166044410) has the molecular formula C18H17F2N5O3S and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one
PubChem CID166044410
Molecular FormulaC18H17F2N5O3S
Molecular Weight421.43 g/mol
Exact Mass421.10
IUPAC Name1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one
SMILESCS(=O)(=O)c1ccc(-c2cccc(-n3nnn(CC(CN)=C(F)F)c3=O)c2)cc1
InChIInChI=1S/C18H17F2N5O3S/c1-29(27,28)16-7-5-12(6-8-16)13-3-2-4-15(9-13)25-18(26)24(22-23-25)11-14(10-21)17(19)20/h2-9H,10-11,21H2,1H3
InChIKeyGYYZTTHESZXTNT-UHFFFAOYSA-N
XLogP1.61
TPSA112.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one?
The IUPAC name of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one (CID 166044410) is 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one?
The canonical SMILES for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one is CS(=O)(=O)c1ccc(-c2cccc(-n3nnn(CC(CN)=C(F)F)c3=O)c2)cc1.
What is the InChIKey of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one?
The InChIKey is GYYZTTHESZXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3S/c1-29(27,28)16-7-5-12(6-8-16)13-3-2-4-15(9-13)25-18(26)24(22-23-25)11-14(10-21)17(19)20/h2-9H,10-11,21H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one?
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one has a molecular weight of 421.43 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(4-methylsulfonylphenyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 166044410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).