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

C20H20Cl2N6S — CID 90028374

IUPAC5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
SMILESCC(C)N1NNN=C1c1cnn(-c2cc(Cl)cc(Cl)c2)c1SCc1ccccc1
InChIInChI=1S/C20H20Cl2N6S/c1-13(2)27-19(24-25-26-27)18-11-23-28(17-9-15(21)8-16(22)10-17)20(18)29-12-14-6-4-3-5-7-14/h3-11,13,25-26H,12H2,1-2H3
InChIKeyBFRTYQDQHUJVRG-UHFFFAOYSA-N
MW447.40 g/mol
LogP4.87
Rot. Bonds6

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

5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole (PubChem CID 90028374) has the molecular formula C20H20Cl2N6S and a molecular weight of 447.40 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
PubChem CID90028374
Molecular FormulaC20H20Cl2N6S
Molecular Weight447.40 g/mol
Exact Mass446.08
IUPAC Name5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole
SMILESCC(C)N1NNN=C1c1cnn(-c2cc(Cl)cc(Cl)c2)c1SCc1ccccc1
InChIInChI=1S/C20H20Cl2N6S/c1-13(2)27-19(24-25-26-27)18-11-23-28(17-9-15(21)8-16(22)10-17)20(18)29-12-14-6-4-3-5-7-14/h3-11,13,25-26H,12H2,1-2H3
InChIKeyBFRTYQDQHUJVRG-UHFFFAOYSA-N
XLogP4.87
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 54.87
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-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole (CID 90028374) is 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole is CC(C)N1NNN=C1c1cnn(-c2cc(Cl)cc(Cl)c2)c1SCc1ccccc1.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
The InChIKey is BFRTYQDQHUJVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6S/c1-13(2)27-19(24-25-26-27)18-11-23-28(17-9-15(21)8-16(22)10-17)20(18)29-12-14-6-4-3-5-7-14/h3-11,13,25-26H,12H2,1-2H3.
What are the key properties of 5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole has a molecular weight of 447.40 g/mol, XLogP of 4.87, 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-(3,5-dichlorophenyl)pyrazol-4-yl]-1-propan-2-yl-2,3-dihydrotetrazole is sourced from PubChem (CID 90028374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).