1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole

C24H22N8S2 — CID 2223157

IUPAC1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole
SMILESc1ccc(Cn2nnnc2SCc2ccc(CSc3nnnn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22N8S2/c1-3-7-19(8-4-1)15-31-23(25-27-29-31)33-17-21-11-13-22(14-12-21)18-34-24-26-28-30-32(24)16-20-9-5-2-6-10-20/h1-14H,15-18H2
InChIKeyJWOCGRBCJRYHGD-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.34
Rot. Bonds10

About 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole

1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole (PubChem CID 2223157) has the molecular formula C24H22N8S2 and a molecular weight of 486.63 g/mol. Its IUPAC name is 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole
PubChem CID2223157
Molecular FormulaC24H22N8S2
Molecular Weight486.63 g/mol
Exact Mass486.14
IUPAC Name1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole
SMILESc1ccc(Cn2nnnc2SCc2ccc(CSc3nnnn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C24H22N8S2/c1-3-7-19(8-4-1)15-31-23(25-27-29-31)33-17-21-11-13-22(14-12-21)18-34-24-26-28-30-32(24)16-20-9-5-2-6-10-20/h1-14H,15-18H2
InChIKeyJWOCGRBCJRYHGD-UHFFFAOYSA-N
XLogP4.34
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole?
The IUPAC name of 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole (CID 2223157) is 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole.
What is the SMILES notation for 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole?
The canonical SMILES for 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole is c1ccc(Cn2nnnc2SCc2ccc(CSc3nnnn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole?
The InChIKey is JWOCGRBCJRYHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8S2/c1-3-7-19(8-4-1)15-31-23(25-27-29-31)33-17-21-11-13-22(14-12-21)18-34-24-26-28-30-32(24)16-20-9-5-2-6-10-20/h1-14H,15-18H2.
What are the key properties of 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole?
1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole has a molecular weight of 486.63 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]tetrazole is sourced from PubChem (CID 2223157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).