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

C21H24N6S — CID 90020825

IUPAC5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
SMILESCCN1NNN=C1c1cnn(-c2cc(C)cc(C)c2)c1SCc1ccccc1
InChIInChI=1S/C21H24N6S/c1-4-26-20(23-24-25-26)19-13-22-27(18-11-15(2)10-16(3)12-18)21(19)28-14-17-8-6-5-7-9-17/h5-13,24-25H,4,14H2,1-3H3
InChIKeyIOJTYYRAWDKCLP-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.79
Rot. Bonds6

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

5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole (PubChem CID 90020825) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
PubChem CID90020825
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC Name5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
SMILESCCN1NNN=C1c1cnn(-c2cc(C)cc(C)c2)c1SCc1ccccc1
InChIInChI=1S/C21H24N6S/c1-4-26-20(23-24-25-26)19-13-22-27(18-11-15(2)10-16(3)12-18)21(19)28-14-17-8-6-5-7-9-17/h5-13,24-25H,4,14H2,1-3H3
InChIKeyIOJTYYRAWDKCLP-UHFFFAOYSA-N
XLogP3.79
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.79
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-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole (CID 90020825) is 5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole is CCN1NNN=C1c1cnn(-c2cc(C)cc(C)c2)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The InChIKey is IOJTYYRAWDKCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S/c1-4-26-20(23-24-25-26)19-13-22-27(18-11-15(2)10-16(3)12-18)21(19)28-14-17-8-6-5-7-9-17/h5-13,24-25H,4,14H2,1-3H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole has a molecular weight of 392.53 g/mol, XLogP of 3.79, 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-(3,5-dimethylphenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole is sourced from PubChem (CID 90020825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).