4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

C25H18ClN7S — CID 90028984

IUPAC4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(-c4cccc(Cl)c4)c3SCc3ccccc3)n2)cc1
InChIInChI=1S/C25H18ClN7S/c26-21-7-4-8-22(13-21)33-25(34-17-20-5-2-1-3-6-20)23(15-28-33)24-29-31-32(30-24)16-19-11-9-18(14-27)10-12-19/h1-13,15H,16-17H2
InChIKeySSMVVXGLOKHTRF-UHFFFAOYSA-N
MW483.99 g/mol
LogP5.39
Rot. Bonds7

About 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile

4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (PubChem CID 90028984) has the molecular formula C25H18ClN7S and a molecular weight of 483.99 g/mol. Its IUPAC name is 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
PubChem CID90028984
Molecular FormulaC25H18ClN7S
Molecular Weight483.99 g/mol
Exact Mass483.10
IUPAC Name4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(-c4cccc(Cl)c4)c3SCc3ccccc3)n2)cc1
InChIInChI=1S/C25H18ClN7S/c26-21-7-4-8-22(13-21)33-25(34-17-20-5-2-1-3-6-20)23(15-28-33)24-29-31-32(30-24)16-19-11-9-18(14-27)10-12-19/h1-13,15H,16-17H2
InChIKeySSMVVXGLOKHTRF-UHFFFAOYSA-N
XLogP5.39
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.99
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile (CID 90028984) is 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nnc(-c3cnn(-c4cccc(Cl)c4)c3SCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
The InChIKey is SSMVVXGLOKHTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN7S/c26-21-7-4-8-22(13-21)33-25(34-17-20-5-2-1-3-6-20)23(15-28-33)24-29-31-32(30-24)16-19-11-9-18(14-27)10-12-19/h1-13,15H,16-17H2.
What are the key properties of 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile?
4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile has a molecular weight of 483.99 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90028984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).