5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C17H22N6O2S — CID 60564242

IUPAC5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnc(-c3ccncc3)n2CCOC)no1
InChIInChI=1S/C17H22N6O2S/c1-3-4-5-15-19-14(22-25-15)12-26-17-21-20-16(23(17)10-11-24-2)13-6-8-18-9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyQLZTVBOCORAFDK-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.00
Rot. Bonds10

About 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 60564242) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID60564242
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1nc(CSc2nnc(-c3ccncc3)n2CCOC)no1
InChIInChI=1S/C17H22N6O2S/c1-3-4-5-15-19-14(22-25-15)12-26-17-21-20-16(23(17)10-11-24-2)13-6-8-18-9-7-13/h6-9H,3-5,10-12H2,1-2H3
InChIKeyQLZTVBOCORAFDK-UHFFFAOYSA-N
XLogP3.00
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 24580256
5-butyl-3-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 47069698
3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-butyl-1,2,4-oxadiazole
CID 55996746
5-[[5-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 36811259
4-[4-(2-methoxyethyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 33030387
1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565048
3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 23969470
4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 3757954
4-[5-[(2-ethoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 55317600
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 17401757
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 34278743
4-[4-(2-methoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 47095776

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 60564242) is 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCCCc1nc(CSc2nnc(-c3ccncc3)n2CCOC)no1.
What is the InChIKey of 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is QLZTVBOCORAFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-3-4-5-15-19-14(22-25-15)12-26-17-21-20-16(23(17)10-11-24-2)13-6-8-18-9-7-13/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 374.47 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60564242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).