3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole

C18H18N6OS2 — CID 38855974

IUPAC3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESCCCCc1ccc(-n2nnnc2SCc2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C18H18N6OS2/c1-2-3-5-13-7-9-14(10-8-13)24-18(20-22-23-24)27-12-16-19-17(25-21-16)15-6-4-11-26-15/h4,6-11H,2-3,5,12H2,1H3
InChIKeyHQWQSBBGVHNNEA-UHFFFAOYSA-N
MW398.52 g/mol
LogP4.41
Rot. Bonds8

About 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole

3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 38855974) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID38855974
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
SMILESCCCCc1ccc(-n2nnnc2SCc2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C18H18N6OS2/c1-2-3-5-13-7-9-14(10-8-13)24-18(20-22-23-24)27-12-16-19-17(25-21-16)15-6-4-11-26-15/h4,6-11H,2-3,5,12H2,1H3
InChIKeyHQWQSBBGVHNNEA-UHFFFAOYSA-N
XLogP4.41
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole (CID 38855974) is 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole is CCCCc1ccc(-n2nnnc2SCc2noc(-c3cccs3)n2)cc1.
What is the InChIKey of 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is HQWQSBBGVHNNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-2-3-5-13-7-9-14(10-8-13)24-18(20-22-23-24)27-12-16-19-17(25-21-16)15-6-4-11-26-15/h4,6-11H,2-3,5,12H2,1H3.
What are the key properties of 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole?
3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 398.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-butylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 38855974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).