3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C13H19N5O2S — CID 87018076

IUPAC3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCOCCCn1cnnc1SC(C)c1nc(C2CC2)no1
InChIInChI=1S/C13H19N5O2S/c1-9(12-15-11(17-20-12)10-4-5-10)21-13-16-14-8-18(13)6-3-7-19-2/h8-10H,3-7H2,1-2H3
InChIKeyHYWUOBSSUINBHW-UHFFFAOYSA-N
MW309.40 g/mol
LogP2.43
Rot. Bonds8

About 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 87018076) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID87018076
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCOCCCn1cnnc1SC(C)c1nc(C2CC2)no1
InChIInChI=1S/C13H19N5O2S/c1-9(12-15-11(17-20-12)10-4-5-10)21-13-16-14-8-18(13)6-3-7-19-2/h8-10H,3-7H2,1-2H3
InChIKeyHYWUOBSSUINBHW-UHFFFAOYSA-N
XLogP2.43
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-cyclopropyl-5-[1-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60514367
1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60513508
[5-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]methanol
CID 97099045
N-cyclohexyl-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78759545
3-cyclopropyl-5-[(1R)-1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 94500022
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
3-cyclopropyl-5-[(1R)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477570
3-cyclopropyl-5-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477569
3-cyclopropyl-5-[1-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 56781345
3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 78900452
3-cyclopropyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60513503
5-[1-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42948066

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 87018076) is 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is COCCCn1cnnc1SC(C)c1nc(C2CC2)no1.
What is the InChIKey of 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is HYWUOBSSUINBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-9(12-15-11(17-20-12)10-4-5-10)21-13-16-14-8-18(13)6-3-7-19-2/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 309.40 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 87018076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).