5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C18H17N7OS — CID 16583304

IUPAC5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCc1cccc(-n2nnnc2SCCCc2nc(-c3ccncc3)no2)c1
InChIInChI=1S/C18H17N7OS/c1-13-4-2-5-15(12-13)25-18(21-23-24-25)27-11-3-6-16-20-17(22-26-16)14-7-9-19-10-8-14/h2,4-5,7-10,12H,3,6,11H2,1H3
InChIKeyIUBPRMDXRKNXRH-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.14
Rot. Bonds7

About 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 16583304) has the molecular formula C18H17N7OS and a molecular weight of 379.45 g/mol. Its IUPAC name is 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID16583304
Molecular FormulaC18H17N7OS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESCc1cccc(-n2nnnc2SCCCc2nc(-c3ccncc3)no2)c1
InChIInChI=1S/C18H17N7OS/c1-13-4-2-5-15(12-13)25-18(21-23-24-25)27-11-3-6-16-20-17(22-26-16)14-7-9-19-10-8-14/h2,4-5,7-10,12H,3,6,11H2,1H3
InChIKeyIUBPRMDXRKNXRH-UHFFFAOYSA-N
XLogP3.14
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583197
5-[3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583139
3-(4-chlorophenyl)-5-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-1,2,4-oxadiazole
CID 17416055
5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16625017
3-(2-methylphenyl)-5-[[1-(3-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 29461012
5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583321
3-(4-methylphenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1225794
5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 47016364
5-(3-naphthalen-2-ylsulfanylpropyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583186
3-(4-methyl-2-pyridinyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 16625332
3-(3-methylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904392
3-(3-methylphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 39534269

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 16583304) is 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole is Cc1cccc(-n2nnnc2SCCCc2nc(-c3ccncc3)no2)c1.
What is the InChIKey of 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is IUBPRMDXRKNXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7OS/c1-13-4-2-5-15(12-13)25-18(21-23-24-25)27-11-3-6-16-20-17(22-26-16)14-7-9-19-10-8-14/h2,4-5,7-10,12H,3,6,11H2,1H3.
What are the key properties of 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 379.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 16583304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).