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

C24H19BrCl2N6S — CID 90028562

IUPAC5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole
SMILESClc1ccc(-n2ncc(C3=NNNN3Cc3ccc(Br)cc3)c2SCc2ccccc2)cc1Cl
InChIInChI=1S/C24H19BrCl2N6S/c25-18-8-6-16(7-9-18)14-32-23(29-30-31-32)20-13-28-33(19-10-11-21(26)22(27)12-19)24(20)34-15-17-4-2-1-3-5-17/h1-13,30-31H,14-15H2
InChIKeyYJAWPVDXXFDNGM-UHFFFAOYSA-N
MW574.34 g/mol
LogP6.42
Rot. Bonds7

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

5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole (PubChem CID 90028562) has the molecular formula C24H19BrCl2N6S and a molecular weight of 574.34 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole
PubChem CID90028562
Molecular FormulaC24H19BrCl2N6S
Molecular Weight574.34 g/mol
Exact Mass572.00
IUPAC Name5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole
SMILESClc1ccc(-n2ncc(C3=NNNN3Cc3ccc(Br)cc3)c2SCc2ccccc2)cc1Cl
InChIInChI=1S/C24H19BrCl2N6S/c25-18-8-6-16(7-9-18)14-32-23(29-30-31-32)20-13-28-33(19-10-11-21(26)22(27)12-19)24(20)34-15-17-4-2-1-3-5-17/h1-13,30-31H,14-15H2
InChIKeyYJAWPVDXXFDNGM-UHFFFAOYSA-N
XLogP6.42
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.34
LogP ≤ 56.42
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-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole (CID 90028562) is 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole is Clc1ccc(-n2ncc(C3=NNNN3Cc3ccc(Br)cc3)c2SCc2ccccc2)cc1Cl.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole?
The InChIKey is YJAWPVDXXFDNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrCl2N6S/c25-18-8-6-16(7-9-18)14-32-23(29-30-31-32)20-13-28-33(19-10-11-21(26)22(27)12-19)24(20)34-15-17-4-2-1-3-5-17/h1-13,30-31H,14-15H2.
What are the key properties of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole?
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole has a molecular weight of 574.34 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-[(4-bromophenyl)methyl]-2,3-dihydrotetrazole is sourced from PubChem (CID 90028562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).