7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole

C14H14N4O3S — CID 169099430

IUPAC7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole
SMILESCOc1cccc2nnn(-c3ccc(CNS(=O)O)cc3)c12
InChIInChI=1S/C14H14N4O3S/c1-21-13-4-2-3-12-14(13)18(17-16-12)11-7-5-10(6-8-11)9-15-22(19)20/h2-8,15H,9H2,1H3,(H,19,20)
InChIKeyIEFHUCYAYLNXND-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.66
Rot. Bonds5

About 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole

7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole (PubChem CID 169099430) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole.

Molecular Properties

Compound Name7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole
PubChem CID169099430
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole
SMILESCOc1cccc2nnn(-c3ccc(CNS(=O)O)cc3)c12
InChIInChI=1S/C14H14N4O3S/c1-21-13-4-2-3-12-14(13)18(17-16-12)11-7-5-10(6-8-11)9-15-22(19)20/h2-8,15H,9H2,1H3,(H,19,20)
InChIKeyIEFHUCYAYLNXND-UHFFFAOYSA-N
XLogP1.66
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.66
H-Bond Donors ≤ 52
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 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole?
The IUPAC name of 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole (CID 169099430) is 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole.
What is the SMILES notation for 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole?
The canonical SMILES for 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole is COc1cccc2nnn(-c3ccc(CNS(=O)O)cc3)c12.
What is the InChIKey of 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole?
The InChIKey is IEFHUCYAYLNXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-21-13-4-2-3-12-14(13)18(17-16-12)11-7-5-10(6-8-11)9-15-22(19)20/h2-8,15H,9H2,1H3,(H,19,20).
What are the key properties of 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole?
7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole has a molecular weight of 318.36 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1-[4-[(sulfinoamino)methyl]phenyl]benzotriazole is sourced from PubChem (CID 169099430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).