5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine

C13H12N6S — CID 43448960

IUPAC5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine
SMILESNc1ccc(Sc2nnnn2C2CC2)c2ccncc12
InChIInChI=1S/C13H12N6S/c14-11-3-4-12(9-5-6-15-7-10(9)11)20-13-16-17-18-19(13)8-1-2-8/h3-8H,1-2,14H2
InChIKeyCEHXAYKTRPZPOK-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.29
Rot. Bonds3

About 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine

5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine (PubChem CID 43448960) has the molecular formula C13H12N6S and a molecular weight of 284.35 g/mol. Its IUPAC name is 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine.

Molecular Properties

Compound Name5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine
PubChem CID43448960
Molecular FormulaC13H12N6S
Molecular Weight284.35 g/mol
Exact Mass284.08
IUPAC Name5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine
SMILESNc1ccc(Sc2nnnn2C2CC2)c2ccncc12
InChIInChI=1S/C13H12N6S/c14-11-3-4-12(9-5-6-15-7-10(9)11)20-13-16-17-18-19(13)8-1-2-8/h3-8H,1-2,14H2
InChIKeyCEHXAYKTRPZPOK-UHFFFAOYSA-N
XLogP2.29
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.29
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 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine?
The IUPAC name of 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine (CID 43448960) is 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine.
What is the SMILES notation for 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine?
The canonical SMILES for 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine is Nc1ccc(Sc2nnnn2C2CC2)c2ccncc12.
What is the InChIKey of 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine?
The InChIKey is CEHXAYKTRPZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6S/c14-11-3-4-12(9-5-6-15-7-10(9)11)20-13-16-17-18-19(13)8-1-2-8/h3-8H,1-2,14H2.
What are the key properties of 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine?
5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine has a molecular weight of 284.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropyltetrazol-5-yl)sulfanylisoquinolin-8-amine is sourced from PubChem (CID 43448960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).