1-benzyl-3-(3-chloropropylsulfanyl)indazole

C17H17ClN2S — CID 165345494

IUPAC1-benzyl-3-(3-chloropropylsulfanyl)indazole
SMILESClCCCSc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H17ClN2S/c18-11-6-12-21-17-15-9-4-5-10-16(15)20(19-17)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChIKeyYKUHVQWFJRTCKK-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.81
Rot. Bonds6

About 1-benzyl-3-(3-chloropropylsulfanyl)indazole

1-benzyl-3-(3-chloropropylsulfanyl)indazole (PubChem CID 165345494) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloropropylsulfanyl)indazole.

Molecular Properties

Compound Name1-benzyl-3-(3-chloropropylsulfanyl)indazole
PubChem CID165345494
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name1-benzyl-3-(3-chloropropylsulfanyl)indazole
SMILESClCCCSc1nn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C17H17ClN2S/c18-11-6-12-21-17-15-9-4-5-10-16(15)20(19-17)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChIKeyYKUHVQWFJRTCKK-UHFFFAOYSA-N
XLogP4.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloropropylsulfanyl)indazole?
The IUPAC name of 1-benzyl-3-(3-chloropropylsulfanyl)indazole (CID 165345494) is 1-benzyl-3-(3-chloropropylsulfanyl)indazole.
What is the SMILES notation for 1-benzyl-3-(3-chloropropylsulfanyl)indazole?
The canonical SMILES for 1-benzyl-3-(3-chloropropylsulfanyl)indazole is ClCCCSc1nn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3-(3-chloropropylsulfanyl)indazole?
The InChIKey is YKUHVQWFJRTCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c18-11-6-12-21-17-15-9-4-5-10-16(15)20(19-17)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2.
What are the key properties of 1-benzyl-3-(3-chloropropylsulfanyl)indazole?
1-benzyl-3-(3-chloropropylsulfanyl)indazole has a molecular weight of 316.86 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloropropylsulfanyl)indazole is sourced from PubChem (CID 165345494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).