5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole

C20H20N6S — CID 90027318

IUPAC5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
SMILESCCn1nnc(-c2cnn(Cc3ccccc3)c2SCc2ccccc2)n1
InChIInChI=1S/C20H20N6S/c1-2-26-23-19(22-24-26)18-13-21-25(14-16-9-5-3-6-10-16)20(18)27-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3
InChIKeyAQDKUXOFHUDZGA-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.90
Rot. Bonds7

About 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole

5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole (PubChem CID 90027318) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole.

Molecular Properties

Compound Name5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
PubChem CID90027318
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
SMILESCCn1nnc(-c2cnn(Cc3ccccc3)c2SCc2ccccc2)n1
InChIInChI=1S/C20H20N6S/c1-2-26-23-19(22-24-26)18-13-21-25(14-16-9-5-3-6-10-16)20(18)27-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3
InChIKeyAQDKUXOFHUDZGA-UHFFFAOYSA-N
XLogP3.90
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole?
The IUPAC name of 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole (CID 90027318) is 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole.
What is the SMILES notation for 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole?
The canonical SMILES for 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole is CCn1nnc(-c2cnn(Cc3ccccc3)c2SCc2ccccc2)n1.
What is the InChIKey of 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole?
The InChIKey is AQDKUXOFHUDZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S/c1-2-26-23-19(22-24-26)18-13-21-25(14-16-9-5-3-6-10-16)20(18)27-15-17-11-7-4-8-12-17/h3-13H,2,14-15H2,1H3.
What are the key properties of 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole?
5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole has a molecular weight of 376.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole is sourced from PubChem (CID 90027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).