1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole

C18H18N8S2 — CID 155523659

IUPAC1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
SMILESc1ccc(Cn2nnnc2SCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C18H18N8S2/c1-3-8-15(9-4-1)14-25-17(19-21-23-25)27-12-7-13-28-18-20-22-24-26(18)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2
InChIKeyFAEIKRAPIJEQHK-UHFFFAOYSA-N
MW410.53 g/mol
LogP2.97
Rot. Bonds9

About 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole

1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole (PubChem CID 155523659) has the molecular formula C18H18N8S2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
PubChem CID155523659
Molecular FormulaC18H18N8S2
Molecular Weight410.53 g/mol
Exact Mass410.11
IUPAC Name1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
SMILESc1ccc(Cn2nnnc2SCCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C18H18N8S2/c1-3-8-15(9-4-1)14-25-17(19-21-23-25)27-12-7-13-28-18-20-22-24-26(18)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2
InChIKeyFAEIKRAPIJEQHK-UHFFFAOYSA-N
XLogP2.97
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole?
The IUPAC name of 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole (CID 155523659) is 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole.
What is the SMILES notation for 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole?
The canonical SMILES for 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole is c1ccc(Cn2nnnc2SCCCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole?
The InChIKey is FAEIKRAPIJEQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8S2/c1-3-8-15(9-4-1)14-25-17(19-21-23-25)27-12-7-13-28-18-20-22-24-26(18)16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2.
What are the key properties of 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole?
1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole has a molecular weight of 410.53 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-(1-phenyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole is sourced from PubChem (CID 155523659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).