6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine

C17H18ClN3S — CID 10449405

IUPAC6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine
SMILESCSCCCNc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIInChI=1S/C17H18ClN3S/c1-22-9-5-8-19-17-14-10-13(12-6-3-2-4-7-12)15(18)11-16(14)20-21-17/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,19,20,21)
InChIKeyQAXGGXLFXJUNCL-UHFFFAOYSA-N
MW331.87 g/mol
LogP5.05
Rot. Bonds6

About 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine

6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine (PubChem CID 10449405) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine.

Molecular Properties

Compound Name6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine
PubChem CID10449405
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine
SMILESCSCCCNc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIInChI=1S/C17H18ClN3S/c1-22-9-5-8-19-17-14-10-13(12-6-3-2-4-7-12)15(18)11-16(14)20-21-17/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,19,20,21)
InChIKeyQAXGGXLFXJUNCL-UHFFFAOYSA-N
XLogP5.05
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.87
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine?
The IUPAC name of 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine (CID 10449405) is 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine.
What is the SMILES notation for 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine?
The canonical SMILES for 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine is CSCCCNc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12.
What is the InChIKey of 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine?
The InChIKey is QAXGGXLFXJUNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-22-9-5-8-19-17-14-10-13(12-6-3-2-4-7-12)15(18)11-16(14)20-21-17/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine?
6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine has a molecular weight of 331.87 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methylsulfanylpropyl)-5-phenyl-1H-indazol-3-amine is sourced from PubChem (CID 10449405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).