5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride

C14H14ClN4O3S- — CID 169099465

IUPAC5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride
SMILESCOc1ccc2c(c1)nnn2Cc1ccc(NS(=O)[O-])cc1.Cl
InChIInChI=1S/C14H14N4O3S.ClH/c1-21-12-6-7-14-13(8-12)15-17-18(14)9-10-2-4-11(5-3-10)16-22(19)20;/h2-8,16H,9H2,1H3,(H,19,20);1H/p-1
InChIKeyVJJQEQQUJXLLIC-UHFFFAOYSA-M
MW353.81 g/mol
LogP2.12
Rot. Bonds5

About 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride

5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride (PubChem CID 169099465) has the molecular formula C14H14ClN4O3S- and a molecular weight of 353.81 g/mol. Its IUPAC name is 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride.

Molecular Properties

Compound Name5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride
PubChem CID169099465
Molecular FormulaC14H14ClN4O3S-
Molecular Weight353.81 g/mol
Exact Mass353.05
IUPAC Name5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride
SMILESCOc1ccc2c(c1)nnn2Cc1ccc(NS(=O)[O-])cc1.Cl
InChIInChI=1S/C14H14N4O3S.ClH/c1-21-12-6-7-14-13(8-12)15-17-18(14)9-10-2-4-11(5-3-10)16-22(19)20;/h2-8,16H,9H2,1H3,(H,19,20);1H/p-1
InChIKeyVJJQEQQUJXLLIC-UHFFFAOYSA-M
XLogP2.12
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride?
The IUPAC name of 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride (CID 169099465) is 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride.
What is the SMILES notation for 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride?
The canonical SMILES for 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride is COc1ccc2c(c1)nnn2Cc1ccc(NS(=O)[O-])cc1.Cl.
What is the InChIKey of 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride?
The InChIKey is VJJQEQQUJXLLIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N4O3S.ClH/c1-21-12-6-7-14-13(8-12)15-17-18(14)9-10-2-4-11(5-3-10)16-22(19)20;/h2-8,16H,9H2,1H3,(H,19,20);1H/p-1.
What are the key properties of 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride?
5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride has a molecular weight of 353.81 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-[[4-(sulfinatoamino)phenyl]methyl]benzotriazole;hydrochloride is sourced from PubChem (CID 169099465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).