5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole

C20H18Cl2N6S — CID 90028059

IUPAC5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
SMILESCC(C)n1nnc(-c2cnn(-c3ccc(Cl)c(Cl)c3)c2SCc2ccccc2)n1
InChIInChI=1S/C20H18Cl2N6S/c1-13(2)28-25-19(24-26-28)16-11-23-27(15-8-9-17(21)18(22)10-15)20(16)29-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyRPWRQTMGHOHZJR-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.71
Rot. Bonds6

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

5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole (PubChem CID 90028059) has the molecular formula C20H18Cl2N6S and a molecular weight of 445.38 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
PubChem CID90028059
Molecular FormulaC20H18Cl2N6S
Molecular Weight445.38 g/mol
Exact Mass444.07
IUPAC Name5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
SMILESCC(C)n1nnc(-c2cnn(-c3ccc(Cl)c(Cl)c3)c2SCc2ccccc2)n1
InChIInChI=1S/C20H18Cl2N6S/c1-13(2)28-25-19(24-26-28)16-11-23-27(15-8-9-17(21)18(22)10-15)20(16)29-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyRPWRQTMGHOHZJR-UHFFFAOYSA-N
XLogP5.71
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole (CID 90028059) is 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole is CC(C)n1nnc(-c2cnn(-c3ccc(Cl)c(Cl)c3)c2SCc2ccccc2)n1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole?
The InChIKey is RPWRQTMGHOHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6S/c1-13(2)28-25-19(24-26-28)16-11-23-27(15-8-9-17(21)18(22)10-15)20(16)29-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole?
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole has a molecular weight of 445.38 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole is sourced from PubChem (CID 90028059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).