2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole

C36H30N12O2S2 — CID 90028710

IUPAC2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
SMILESCOc1ccc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2SSc2c(-c3nnn(Cc4ccccc4)n3)cnn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H30N12O2S2/c1-49-29-17-13-27(14-18-29)47-35(31(21-37-47)33-39-43-45(41-33)23-25-9-5-3-6-10-25)51-52-36-32(22-38-48(36)28-15-19-30(50-2)20-16-28)34-40-44-46(42-34)24-26-11-7-4-8-12-26/h3-22H,23-24H2,1-2H3
InChIKeyKHHAUQSITCEGMN-UHFFFAOYSA-N
MW726.85 g/mol
LogP6.28
Rot. Bonds13

About 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole

2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole (PubChem CID 90028710) has the molecular formula C36H30N12O2S2 and a molecular weight of 726.85 g/mol. Its IUPAC name is 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole.

Molecular Properties

Compound Name2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
PubChem CID90028710
Molecular FormulaC36H30N12O2S2
Molecular Weight726.85 g/mol
Exact Mass726.21
IUPAC Name2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole
SMILESCOc1ccc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2SSc2c(-c3nnn(Cc4ccccc4)n3)cnn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H30N12O2S2/c1-49-29-17-13-27(14-18-29)47-35(31(21-37-47)33-39-43-45(41-33)23-25-9-5-3-6-10-25)51-52-36-32(22-38-48(36)28-15-19-30(50-2)20-16-28)34-40-44-46(42-34)24-26-11-7-4-8-12-26/h3-22H,23-24H2,1-2H3
InChIKeyKHHAUQSITCEGMN-UHFFFAOYSA-N
XLogP6.28
TPSA141.30 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.85
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole?
The IUPAC name of 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) is 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole.
What is the SMILES notation for 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole?
The canonical SMILES for 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole is COc1ccc(-n2ncc(-c3nnn(Cc4ccccc4)n3)c2SSc2c(-c3nnn(Cc4ccccc4)n3)cnn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole?
The InChIKey is KHHAUQSITCEGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N12O2S2/c1-49-29-17-13-27(14-18-29)47-35(31(21-37-47)33-39-43-45(41-33)23-25-9-5-3-6-10-25)51-52-36-32(22-38-48(36)28-15-19-30(50-2)20-16-28)34-40-44-46(42-34)24-26-11-7-4-8-12-26/h3-22H,23-24H2,1-2H3.
What are the key properties of 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole?
2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole has a molecular weight of 726.85 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[5-[[4-(2-benzyltetrazol-5-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]disulfanyl]-1-(4-methoxyphenyl)pyrazol-4-yl]tetrazole is sourced from PubChem (CID 90028710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).