5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

C17H20N6OS — CID 4638058

IUPAC5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1
InChIInChI=1S/C17H20N6OS/c1-12-7-9-13(10-8-12)16-18-15(24-20-16)11-25-17-19-21-22-23(17)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3
InChIKeyARRWVANWYKVRSD-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.83
Rot. Bonds5

About 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 4638058) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID4638058
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1
InChIInChI=1S/C17H20N6OS/c1-12-7-9-13(10-8-12)16-18-15(24-20-16)11-25-17-19-21-22-23(17)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3
InChIKeyARRWVANWYKVRSD-UHFFFAOYSA-N
XLogP3.83
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 4638058) is 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(CSc3nnnn3C3CCCCC3)n2)cc1.
What is the InChIKey of 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is ARRWVANWYKVRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-12-7-9-13(10-8-12)16-18-15(24-20-16)11-25-17-19-21-22-23(17)14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3.
What are the key properties of 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 356.46 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-cyclohexyltetrazol-5-yl)sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 4638058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).