1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole

C14H12FN4O2S- — CID 169099443

IUPAC1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole
SMILESCc1ccc2c(c1)nnn2-c1ccc(CNS(=O)[O-])cc1F
InChIInChI=1S/C14H13FN4O2S/c1-9-2-4-14-12(6-9)17-18-19(14)13-5-3-10(7-11(13)15)8-16-22(20)21/h2-7,16H,8H2,1H3,(H,20,21)/p-1
InChIKeyMXPHBROMFWGARC-UHFFFAOYSA-M
MW319.34 g/mol
LogP1.75
Rot. Bonds4

About 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole

1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole (PubChem CID 169099443) has the molecular formula C14H12FN4O2S- and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole.

Molecular Properties

Compound Name1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole
PubChem CID169099443
Molecular FormulaC14H12FN4O2S-
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole
SMILESCc1ccc2c(c1)nnn2-c1ccc(CNS(=O)[O-])cc1F
InChIInChI=1S/C14H13FN4O2S/c1-9-2-4-14-12(6-9)17-18-19(14)13-5-3-10(7-11(13)15)8-16-22(20)21/h2-7,16H,8H2,1H3,(H,20,21)/p-1
InChIKeyMXPHBROMFWGARC-UHFFFAOYSA-M
XLogP1.75
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole?
The IUPAC name of 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole (CID 169099443) is 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole.
What is the SMILES notation for 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole?
The canonical SMILES for 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole is Cc1ccc2c(c1)nnn2-c1ccc(CNS(=O)[O-])cc1F.
What is the InChIKey of 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole?
The InChIKey is MXPHBROMFWGARC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13FN4O2S/c1-9-2-4-14-12(6-9)17-18-19(14)13-5-3-10(7-11(13)15)8-16-22(20)21/h2-7,16H,8H2,1H3,(H,20,21)/p-1.
What are the key properties of 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole?
1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole has a molecular weight of 319.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methylbenzotriazole is sourced from PubChem (CID 169099443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).