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

C19H20N6S — CID 90028389

IUPAC5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole
SMILESCc1ccccc1-n1ncc(C2=NNNN2C)c1SCc1ccccc1
InChIInChI=1S/C19H20N6S/c1-14-8-6-7-11-17(14)25-19(26-13-15-9-4-3-5-10-15)16(12-20-25)18-21-22-23-24(18)2/h3-12,22-23H,13H2,1-2H3
InChIKeyKBFODFWXZQPJSU-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.09
Rot. Bonds5

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

5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole (PubChem CID 90028389) has the molecular formula C19H20N6S and a molecular weight of 364.48 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole
PubChem CID90028389
Molecular FormulaC19H20N6S
Molecular Weight364.48 g/mol
Exact Mass364.15
IUPAC Name5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole
SMILESCc1ccccc1-n1ncc(C2=NNNN2C)c1SCc1ccccc1
InChIInChI=1S/C19H20N6S/c1-14-8-6-7-11-17(14)25-19(26-13-15-9-4-3-5-10-15)16(12-20-25)18-21-22-23-24(18)2/h3-12,22-23H,13H2,1-2H3
InChIKeyKBFODFWXZQPJSU-UHFFFAOYSA-N
XLogP3.09
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.09
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-methyl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole (CID 90028389) is 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole is Cc1ccccc1-n1ncc(C2=NNNN2C)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole?
The InChIKey is KBFODFWXZQPJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S/c1-14-8-6-7-11-17(14)25-19(26-13-15-9-4-3-5-10-15)16(12-20-25)18-21-22-23-24(18)2/h3-12,22-23H,13H2,1-2H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole has a molecular weight of 364.48 g/mol, XLogP of 3.09, 5 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-methyl-2,3-dihydrotetrazole is sourced from PubChem (CID 90028389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).