4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile

C26H21N7S — CID 90029735

IUPAC4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(Cc4ccccc4)c3SCc3ccccc3)n2)cc1
InChIInChI=1S/C26H21N7S/c27-15-20-11-13-22(14-12-20)18-33-30-25(29-31-33)24-16-28-32(17-21-7-3-1-4-8-21)26(24)34-19-23-9-5-2-6-10-23/h1-14,16H,17-19H2
InChIKeyXAJQFDCVIRUHFA-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.80
Rot. Bonds8

About 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile

4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile (PubChem CID 90029735) has the molecular formula C26H21N7S and a molecular weight of 463.57 g/mol. Its IUPAC name is 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile
PubChem CID90029735
Molecular FormulaC26H21N7S
Molecular Weight463.57 g/mol
Exact Mass463.16
IUPAC Name4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nnc(-c3cnn(Cc4ccccc4)c3SCc3ccccc3)n2)cc1
InChIInChI=1S/C26H21N7S/c27-15-20-11-13-22(14-12-20)18-33-30-25(29-31-33)24-16-28-32(17-21-7-3-1-4-8-21)26(24)34-19-23-9-5-2-6-10-23/h1-14,16H,17-19H2
InChIKeyXAJQFDCVIRUHFA-UHFFFAOYSA-N
XLogP4.80
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)-2-ethyltetrazole
CID 90027318
4-[[5-[5-benzylsulfanyl-1-(2-fluorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90034220
4-[[5-[5-benzylsulfanyl-1-(3-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90028984
5-[5-benzylsulfanyl-1-(2-methylpropyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90033907
4-[[5-[5-iodo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90030258
benzonitrile;4-[[5-[5-bromo-1-(2-chlorophenyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90034058
4-[[5-[5-bromo-1-(2-methylpropyl)pyrazol-4-yl]tetrazol-2-yl]methyl]benzonitrile
CID 90030046
2-benzyl-5-[5-benzylsulfanyl-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
CID 90028196
5-[5-benzylsulfanyl-1-(4-chlorophenyl)pyrazol-4-yl]-2-[(4-nitrophenyl)methyl]tetrazole
CID 90029820
5-[5-benzylsulfanyl-1-(3,4-dichlorophenyl)pyrazol-4-yl]-2-[(4-bromophenyl)methyl]tetrazole
CID 90029105
2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-phenylpyrazol-5-yl]disulfanyl]-1-phenylpyrazol-4-yl]tetrazole
CID 90030007
4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]benzonitrile
CID 7713290

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile (CID 90029735) is 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nnc(-c3cnn(Cc4ccccc4)c3SCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile?
The InChIKey is XAJQFDCVIRUHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7S/c27-15-20-11-13-22(14-12-20)18-33-30-25(29-31-33)24-16-28-32(17-21-7-3-1-4-8-21)26(24)34-19-23-9-5-2-6-10-23/h1-14,16H,17-19H2.
What are the key properties of 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile?
4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile has a molecular weight of 463.57 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-benzyl-5-benzylsulfanylpyrazol-4-yl)tetrazol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 90029735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).