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

C19H18Cl2N6S — CID 90028552

IUPAC5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
SMILESCCN1NNN=C1c1cnn(-c2ccc(Cl)cc2Cl)c1SCc1ccccc1
InChIInChI=1S/C19H18Cl2N6S/c1-2-26-18(23-24-25-26)15-11-22-27(17-9-8-14(20)10-16(17)21)19(15)28-12-13-6-4-3-5-7-13/h3-11,24-25H,2,12H2,1H3
InChIKeyAWXMJPXBLGVZCP-UHFFFAOYSA-N
MW433.37 g/mol
LogP4.48
Rot. Bonds6

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

5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole (PubChem CID 90028552) has the molecular formula C19H18Cl2N6S and a molecular weight of 433.37 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
PubChem CID90028552
Molecular FormulaC19H18Cl2N6S
Molecular Weight433.37 g/mol
Exact Mass432.07
IUPAC Name5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole
SMILESCCN1NNN=C1c1cnn(-c2ccc(Cl)cc2Cl)c1SCc1ccccc1
InChIInChI=1S/C19H18Cl2N6S/c1-2-26-18(23-24-25-26)15-11-22-27(17-9-8-14(20)10-16(17)21)19(15)28-12-13-6-4-3-5-7-13/h3-11,24-25H,2,12H2,1H3
InChIKeyAWXMJPXBLGVZCP-UHFFFAOYSA-N
XLogP4.48
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.48
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-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole (CID 90028552) is 5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole is CCN1NNN=C1c1cnn(-c2ccc(Cl)cc2Cl)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
The InChIKey is AWXMJPXBLGVZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6S/c1-2-26-18(23-24-25-26)15-11-22-27(17-9-8-14(20)10-16(17)21)19(15)28-12-13-6-4-3-5-7-13/h3-11,24-25H,2,12H2,1H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole has a molecular weight of 433.37 g/mol, XLogP of 4.48, 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-(2,4-dichlorophenyl)pyrazol-4-yl]-1-ethyl-2,3-dihydrotetrazole is sourced from PubChem (CID 90028552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).