5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole

C14H11IN4S — CID 1241090

IUPAC5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole
SMILESIc1ccc(CSc2nnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C14H11IN4S/c15-12-8-6-11(7-9-12)10-20-14-16-18-19(17-14)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyJUVZEEBNWWHJIQ-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.56
Rot. Bonds4

About 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole

5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole (PubChem CID 1241090) has the molecular formula C14H11IN4S and a molecular weight of 394.24 g/mol. Its IUPAC name is 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole.

Molecular Properties

Compound Name5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole
PubChem CID1241090
Molecular FormulaC14H11IN4S
Molecular Weight394.24 g/mol
Exact Mass393.97
IUPAC Name5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole
SMILESIc1ccc(CSc2nnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C14H11IN4S/c15-12-8-6-11(7-9-12)10-20-14-16-18-19(17-14)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyJUVZEEBNWWHJIQ-UHFFFAOYSA-N
XLogP3.56
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole?
The IUPAC name of 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole (CID 1241090) is 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole.
What is the SMILES notation for 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole?
The canonical SMILES for 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole is Ic1ccc(CSc2nnn(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole?
The InChIKey is JUVZEEBNWWHJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN4S/c15-12-8-6-11(7-9-12)10-20-14-16-18-19(17-14)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole?
5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole has a molecular weight of 394.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodophenyl)methylsulfanyl]-2-phenyltetrazole is sourced from PubChem (CID 1241090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).