5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole

C12H15ClN4S — CID 60603695

IUPAC5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCCc1ccccc1Cl
InChIInChI=1S/C12H15ClN4S/c1-9(2)17-12(14-15-16-17)18-8-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3
InChIKeyYGBHFKZYNGMBDM-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.24
Rot. Bonds5

About 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole

5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole (PubChem CID 60603695) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole
PubChem CID60603695
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCCc1ccccc1Cl
InChIInChI=1S/C12H15ClN4S/c1-9(2)17-12(14-15-16-17)18-8-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3
InChIKeyYGBHFKZYNGMBDM-UHFFFAOYSA-N
XLogP3.24
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole?
The IUPAC name of 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole (CID 60603695) is 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole.
What is the SMILES notation for 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole?
The canonical SMILES for 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole is CC(C)n1nnnc1SCCc1ccccc1Cl.
What is the InChIKey of 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole?
The InChIKey is YGBHFKZYNGMBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c1-9(2)17-12(14-15-16-17)18-8-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole?
5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole has a molecular weight of 282.80 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)ethylsulfanyl]-1-propan-2-yltetrazole is sourced from PubChem (CID 60603695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).