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

C14H11F2N4O3S- — CID 169099455

IUPAC6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole
SMILESCOc1cc2nnn(-c3ccc(CNS(=O)[O-])cc3F)c2cc1F
InChIInChI=1S/C14H12F2N4O3S/c1-23-14-6-11-13(5-10(14)16)20(19-18-11)12-3-2-8(4-9(12)15)7-17-24(21)22/h2-6,17H,7H2,1H3,(H,21,22)/p-1
InChIKeyPXZYLWFUGXSLBL-UHFFFAOYSA-M
MW353.33 g/mol
LogP1.59
Rot. Bonds5

About 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole

6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole (PubChem CID 169099455) has the molecular formula C14H11F2N4O3S- and a molecular weight of 353.33 g/mol. Its IUPAC name is 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole.

Molecular Properties

Compound Name6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole
PubChem CID169099455
Molecular FormulaC14H11F2N4O3S-
Molecular Weight353.33 g/mol
Exact Mass353.05
IUPAC Name6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole
SMILESCOc1cc2nnn(-c3ccc(CNS(=O)[O-])cc3F)c2cc1F
InChIInChI=1S/C14H12F2N4O3S/c1-23-14-6-11-13(5-10(14)16)20(19-18-11)12-3-2-8(4-9(12)15)7-17-24(21)22/h2-6,17H,7H2,1H3,(H,21,22)/p-1
InChIKeyPXZYLWFUGXSLBL-UHFFFAOYSA-M
XLogP1.59
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole
CID 169099435
N-[[3-fluoro-4-(5-methoxybenzotriazol-1-yl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 164599787
5-(fluoromethoxy)-1-[2-fluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole
CID 171422806
[4-(5,6-dimethoxybenzotriazol-1-yl)-2,5-difluorophenyl]methanamine
CID 171422811
7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole
CID 169099430
1-[4-(benzotriazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816562
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,5-dimethylpyrazol-3-amine
CID 113290173
1-(2,4-difluorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 86951630

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole?
The IUPAC name of 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole (CID 169099455) is 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole.
What is the SMILES notation for 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole?
The canonical SMILES for 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole is COc1cc2nnn(-c3ccc(CNS(=O)[O-])cc3F)c2cc1F.
What is the InChIKey of 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole?
The InChIKey is PXZYLWFUGXSLBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12F2N4O3S/c1-23-14-6-11-13(5-10(14)16)20(19-18-11)12-3-2-8(4-9(12)15)7-17-24(21)22/h2-6,17H,7H2,1H3,(H,21,22)/p-1.
What are the key properties of 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole?
6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole has a molecular weight of 353.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-5-methoxybenzotriazole is sourced from PubChem (CID 169099455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).