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

C21H24N6S — CID 90028249

IUPAC5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
SMILESCc1ccccc1-n1ncc(C2=NNNN2C(C)C)c1SCc1ccccc1
InChIInChI=1S/C21H24N6S/c1-15(2)26-20(23-24-25-26)18-13-22-27(19-12-8-7-9-16(19)3)21(18)28-14-17-10-5-4-6-11-17/h4-13,15,24-25H,14H2,1-3H3
InChIKeyKPUURJJINQECIP-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.87
Rot. Bonds6

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

5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole (PubChem CID 90028249) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
PubChem CID90028249
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC Name5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
SMILESCc1ccccc1-n1ncc(C2=NNNN2C(C)C)c1SCc1ccccc1
InChIInChI=1S/C21H24N6S/c1-15(2)26-20(23-24-25-26)18-13-22-27(19-12-8-7-9-16(19)3)21(18)28-14-17-10-5-4-6-11-17/h4-13,15,24-25H,14H2,1-3H3
InChIKeyKPUURJJINQECIP-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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-propan-2-yl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole (CID 90028249) is 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole is Cc1ccccc1-n1ncc(C2=NNNN2C(C)C)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The InChIKey is KPUURJJINQECIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S/c1-15(2)26-20(23-24-25-26)18-13-22-27(19-12-8-7-9-16(19)3)21(18)28-14-17-10-5-4-6-11-17/h4-13,15,24-25H,14H2,1-3H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(2-methylphenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole has a molecular weight of 392.53 g/mol, XLogP of 3.87, 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-propan-2-yl-2,3-dihydrotetrazole is sourced from PubChem (CID 90028249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).