3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine

C11H9BrN6S — CID 106949934

IUPAC3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine
SMILESCn1nnnc1Sc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C11H9BrN6S/c1-18-11(15-16-17-18)19-9-3-2-8(13)7-4-6(12)5-14-10(7)9/h2-5H,13H2,1H3
InChIKeyPGZMQTUHUJEKKT-UHFFFAOYSA-N
MW337.21 g/mol
LogP2.25
Rot. Bonds2

About 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine

3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine (PubChem CID 106949934) has the molecular formula C11H9BrN6S and a molecular weight of 337.21 g/mol. Its IUPAC name is 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine.

Molecular Properties

Compound Name3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine
PubChem CID106949934
Molecular FormulaC11H9BrN6S
Molecular Weight337.21 g/mol
Exact Mass335.98
IUPAC Name3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine
SMILESCn1nnnc1Sc1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C11H9BrN6S/c1-18-11(15-16-17-18)19-9-3-2-8(13)7-4-6(12)5-14-10(7)9/h2-5H,13H2,1H3
InChIKeyPGZMQTUHUJEKKT-UHFFFAOYSA-N
XLogP2.25
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine?
The IUPAC name of 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine (CID 106949934) is 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine.
What is the SMILES notation for 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine?
The canonical SMILES for 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine is Cn1nnnc1Sc1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine?
The InChIKey is PGZMQTUHUJEKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6S/c1-18-11(15-16-17-18)19-9-3-2-8(13)7-4-6(12)5-14-10(7)9/h2-5H,13H2,1H3.
What are the key properties of 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine?
3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine has a molecular weight of 337.21 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(1-methyltetrazol-5-yl)sulfanylquinolin-5-amine is sourced from PubChem (CID 106949934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).