4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole

C15H15N4O4S- — CID 169099399

IUPAC4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole
SMILESCOc1cc(OC)c2nnn(-c3ccc(CNS(=O)[O-])cc3)c2c1
InChIInChI=1S/C15H16N4O4S/c1-22-12-7-13-15(14(8-12)23-2)17-18-19(13)11-5-3-10(4-6-11)9-16-24(20)21/h3-8,16H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyVUJWVYCKBYTNKC-UHFFFAOYSA-M
MW347.38 g/mol
LogP1.32
Rot. Bonds6

About 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole

4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole (PubChem CID 169099399) has the molecular formula C15H15N4O4S- and a molecular weight of 347.38 g/mol. Its IUPAC name is 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole.

Molecular Properties

Compound Name4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole
PubChem CID169099399
Molecular FormulaC15H15N4O4S-
Molecular Weight347.38 g/mol
Exact Mass347.08
IUPAC Name4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole
SMILESCOc1cc(OC)c2nnn(-c3ccc(CNS(=O)[O-])cc3)c2c1
InChIInChI=1S/C15H16N4O4S/c1-22-12-7-13-15(14(8-12)23-2)17-18-19(13)11-5-3-10(4-6-11)9-16-24(20)21/h3-8,16H,9H2,1-2H3,(H,20,21)/p-1
InChIKeyVUJWVYCKBYTNKC-UHFFFAOYSA-M
XLogP1.32
TPSA101.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The IUPAC name of 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole (CID 169099399) is 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole.
What is the SMILES notation for 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The canonical SMILES for 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole is COc1cc(OC)c2nnn(-c3ccc(CNS(=O)[O-])cc3)c2c1.
What is the InChIKey of 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
The InChIKey is VUJWVYCKBYTNKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O4S/c1-22-12-7-13-15(14(8-12)23-2)17-18-19(13)11-5-3-10(4-6-11)9-16-24(20)21/h3-8,16H,9H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole?
4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole has a molecular weight of 347.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzotriazole is sourced from PubChem (CID 169099399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).