5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole

C20H22N6S — CID 90028561

IUPAC5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
SMILESCCN1NNN=C1c1cnn(-c2ccccc2C)c1SCc1ccccc1
InChIInChI=1S/C20H22N6S/c1-3-25-19(22-23-24-25)17-13-21-26(18-12-8-7-9-15(18)2)20(17)27-14-16-10-5-4-6-11-16/h4-13,23-24H,3,14H2,1-2H3
InChIKeySLXGOEZYUMIFLG-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.48
Rot. Bonds6

About 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole

5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole (PubChem CID 90028561) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
PubChem CID90028561
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC Name5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
SMILESCCN1NNN=C1c1cnn(-c2ccccc2C)c1SCc1ccccc1
InChIInChI=1S/C20H22N6S/c1-3-25-19(22-23-24-25)17-13-21-26(18-12-8-7-9-15(18)2)20(17)27-14-16-10-5-4-6-11-16/h4-13,23-24H,3,14H2,1-2H3
InChIKeySLXGOEZYUMIFLG-UHFFFAOYSA-N
XLogP3.48
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole (CID 90028561) is 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole is CCN1NNN=C1c1cnn(-c2ccccc2C)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The InChIKey is SLXGOEZYUMIFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S/c1-3-25-19(22-23-24-25)17-13-21-26(18-12-8-7-9-15(18)2)20(17)27-14-16-10-5-4-6-11-16/h4-13,23-24H,3,14H2,1-2H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole has a molecular weight of 378.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole is sourced from PubChem (CID 90028561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).