3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole

C20H19ClN6OS — CID 17416055

IUPAC3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole
SMILESCc1cccc(C)c1-n1nnnc1SCCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H19ClN6OS/c1-13-5-3-6-14(2)18(13)27-20(23-25-26-27)29-12-4-7-17-22-19(24-28-17)15-8-10-16(21)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3
InChIKeyHHKZBFKXMPPWGP-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.71
Rot. Bonds7

About 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole

3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole (PubChem CID 17416055) has the molecular formula C20H19ClN6OS and a molecular weight of 426.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole
PubChem CID17416055
Molecular FormulaC20H19ClN6OS
Molecular Weight426.93 g/mol
Exact Mass426.10
IUPAC Name3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole
SMILESCc1cccc(C)c1-n1nnnc1SCCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C20H19ClN6OS/c1-13-5-3-6-14(2)18(13)27-20(23-25-26-27)29-12-4-7-17-22-19(24-28-17)15-8-10-16(21)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3
InChIKeyHHKZBFKXMPPWGP-UHFFFAOYSA-N
XLogP4.71
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole (CID 17416055) is 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole is Cc1cccc(C)c1-n1nnnc1SCCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole?
The InChIKey is HHKZBFKXMPPWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6OS/c1-13-5-3-6-14(2)18(13)27-20(23-25-26-27)29-12-4-7-17-22-19(24-28-17)15-8-10-16(21)11-9-15/h3,5-6,8-11H,4,7,12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole has a molecular weight of 426.93 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 17416055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).