5-(3-chloropropylsulfanyl)-1-phenyltetrazole

C10H11ClN4S — CID 43445936

IUPAC5-(3-chloropropylsulfanyl)-1-phenyltetrazole
SMILESClCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C10H11ClN4S/c11-7-4-8-16-10-12-13-14-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyFWXYXIITQZJVPR-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.38
Rot. Bonds5

About 5-(3-chloropropylsulfanyl)-1-phenyltetrazole

5-(3-chloropropylsulfanyl)-1-phenyltetrazole (PubChem CID 43445936) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is 5-(3-chloropropylsulfanyl)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(3-chloropropylsulfanyl)-1-phenyltetrazole
PubChem CID43445936
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name5-(3-chloropropylsulfanyl)-1-phenyltetrazole
SMILESClCCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C10H11ClN4S/c11-7-4-8-16-10-12-13-14-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyFWXYXIITQZJVPR-UHFFFAOYSA-N
XLogP2.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-(3-chloropropylsulfanyl)-1-phenyltetrazole?
The IUPAC name of 5-(3-chloropropylsulfanyl)-1-phenyltetrazole (CID 43445936) is 5-(3-chloropropylsulfanyl)-1-phenyltetrazole.
What is the SMILES notation for 5-(3-chloropropylsulfanyl)-1-phenyltetrazole?
The canonical SMILES for 5-(3-chloropropylsulfanyl)-1-phenyltetrazole is ClCCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 5-(3-chloropropylsulfanyl)-1-phenyltetrazole?
The InChIKey is FWXYXIITQZJVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c11-7-4-8-16-10-12-13-14-15(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 5-(3-chloropropylsulfanyl)-1-phenyltetrazole?
5-(3-chloropropylsulfanyl)-1-phenyltetrazole has a molecular weight of 254.75 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropylsulfanyl)-1-phenyltetrazole is sourced from PubChem (CID 43445936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).