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

C24H17BrCl2N6S — CID 90029105

IUPAC5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole
SMILESClc1ccc(-n2ncc(-c3nnn(Cc4ccc(Br)cc4)n3)c2SCc2ccccc2)cc1Cl
InChIInChI=1S/C24H17BrCl2N6S/c25-18-8-6-16(7-9-18)14-32-30-23(29-31-32)20-13-28-33(19-10-11-21(26)22(27)12-19)24(20)34-15-17-4-2-1-3-5-17/h1-13H,14-15H2
InChIKeyKSMQFWRLMZNBLY-UHFFFAOYSA-N
MW572.32 g/mol
LogP6.94
Rot. Bonds7

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

5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole (PubChem CID 90029105) has the molecular formula C24H17BrCl2N6S and a molecular weight of 572.32 g/mol. Its IUPAC name is 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole
PubChem CID90029105
Molecular FormulaC24H17BrCl2N6S
Molecular Weight572.32 g/mol
Exact Mass569.98
IUPAC Name5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole
SMILESClc1ccc(-n2ncc(-c3nnn(Cc4ccc(Br)cc4)n3)c2SCc2ccccc2)cc1Cl
InChIInChI=1S/C24H17BrCl2N6S/c25-18-8-6-16(7-9-18)14-32-30-23(29-31-32)20-13-28-33(19-10-11-21(26)22(27)12-19)24(20)34-15-17-4-2-1-3-5-17/h1-13H,14-15H2
InChIKeyKSMQFWRLMZNBLY-UHFFFAOYSA-N
XLogP6.94
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.32
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028196
4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90028984
5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90029820
2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole
CID 90030007
2-[(4-bromophenyl)methyl]-5-[5-[[4-[2-[(4-bromophenyl)methyl]tetrazol-5-yl]-1-(2,5-dichlorophenyl)pyrazol-5-yl]disulfanyl]-1-(2,5-dichlorophenyl)pyrazol-4-yl]tetrazole
CID 90028201
2-benzyl-5-[1-(3-bromophenyl)-5-chloropyrazol-4-yl]tetrazole
CID 90033956
4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90034220
4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile
CID 90029735
2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028710
5-[5-benzylsulfanyl-1-(3,5-dichlorophenyl)pyrazol-4-yl]-2-propan-2-yltetrazole
CID 90029956
5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
CID 90027318
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-1-methyl-2,3-dihydrotetrazole
CID 90028145

Frequently Asked Questions

What is the IUPAC name of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole?
The IUPAC name of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole (CID 90029105) is 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole.
What is the SMILES notation for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole?
The canonical SMILES for 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole is Clc1ccc(-n2ncc(-c3nnn(Cc4ccc(Br)cc4)n3)c2SCc2ccccc2)cc1Cl.
What is the InChIKey of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole?
The InChIKey is KSMQFWRLMZNBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl2N6S/c25-18-8-6-16(7-9-18)14-32-30-23(29-31-32)20-13-28-33(19-10-11-21(26)22(27)12-19)24(20)34-15-17-4-2-1-3-5-17/h1-13H,14-15H2.
What are the key properties of 5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole?
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole has a molecular weight of 572.32 g/mol, XLogP of 6.94, 7 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-[(4-bromophenyl)methyl]tetrazole is sourced from PubChem (CID 90029105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).