1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole

C13H9F2N4O2S- — CID 169099427

IUPAC1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole
SMILESO=S([O-])NCc1ccc(-n2nnc3ccccc32)c(F)c1F
InChIInChI=1S/C13H10F2N4O2S/c14-12-8(7-16-22(20)21)5-6-11(13(12)15)19-10-4-2-1-3-9(10)17-18-19/h1-6,16H,7H2,(H,20,21)/p-1
InChIKeyKJICBEDHHXJMRV-UHFFFAOYSA-M
MW323.30 g/mol
LogP1.58
Rot. Bonds4

About 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole

1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole (PubChem CID 169099427) has the molecular formula C13H9F2N4O2S- and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole.

Molecular Properties

Compound Name1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole
PubChem CID169099427
Molecular FormulaC13H9F2N4O2S-
Molecular Weight323.30 g/mol
Exact Mass323.04
IUPAC Name1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole
SMILESO=S([O-])NCc1ccc(-n2nnc3ccccc32)c(F)c1F
InChIInChI=1S/C13H10F2N4O2S/c14-12-8(7-16-22(20)21)5-6-11(13(12)15)19-10-4-2-1-3-9(10)17-18-19/h1-6,16H,7H2,(H,20,21)/p-1
InChIKeyKJICBEDHHXJMRV-UHFFFAOYSA-M
XLogP1.58
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole
CID 169099443
6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole
CID 169099455
1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
CID 107085795
[4-(benzotriazol-1-yl)-5-fluoropyrazol-1-yl] thiohypofluorite
CID 139501619
[2-(benzotriazol-1-yl)-6-fluorophenyl]methanol
CID 114065329
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
[2-(benzotriazol-1-yl)-5-methylphenyl]methanamine
CID 114016678
1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
CID 114054750
2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112
1-[4-(benzotriazol-1-yl)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81254005
2-(benzotriazol-1-yl)-4,6-difluoroaniline
CID 113325367
6-(benzotriazol-1-yl)-2,3-dibutylphenol
CID 22931522

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The IUPAC name of 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole (CID 169099427) is 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole.
What is the SMILES notation for 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The canonical SMILES for 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole is O=S([O-])NCc1ccc(-n2nnc3ccccc32)c(F)c1F.
What is the InChIKey of 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The InChIKey is KJICBEDHHXJMRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10F2N4O2S/c14-12-8(7-16-22(20)21)5-6-11(13(12)15)19-10-4-2-1-3-9(10)17-18-19/h1-6,16H,7H2,(H,20,21)/p-1.
What are the key properties of 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole has a molecular weight of 323.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-[(sulfinatoamino)methyl]phenyl]benzotriazole is sourced from PubChem (CID 169099427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).