5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole

C15H18N6O2S — CID 51091376

IUPAC5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnnn2-c2ccc(OC)cc2)no1
InChIInChI=1S/C15H18N6O2S/c1-3-4-5-14-16-13(18-23-14)10-24-15-17-19-20-21(15)11-6-8-12(22-2)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyDTEVWPAKAYGGJT-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.69
Rot. Bonds8

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

5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 51091376) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID51091376
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnnn2-c2ccc(OC)cc2)no1
InChIInChI=1S/C15H18N6O2S/c1-3-4-5-14-16-13(18-23-14)10-24-15-17-19-20-21(15)11-6-8-12(22-2)9-7-11/h6-9H,3-5,10H2,1-2H3
InChIKeyDTEVWPAKAYGGJT-UHFFFAOYSA-N
XLogP2.69
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 51091376) is 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCCCc1nc(CSc2nnnn2-c2ccc(OC)cc2)no1.
What is the InChIKey of 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DTEVWPAKAYGGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-3-4-5-14-16-13(18-23-14)10-24-15-17-19-20-21(15)11-6-8-12(22-2)9-7-11/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 346.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51091376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).