3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine

C17H22N6O3S — CID 46583488

IUPAC3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCCCCc1noc(CSc2nnc(COc3cccc(OC)c3)n2N)n1
InChIInChI=1S/C17H22N6O3S/c1-3-4-8-14-19-16(26-22-14)11-27-17-21-20-15(23(17)18)10-25-13-7-5-6-12(9-13)24-2/h5-7,9H,3-4,8,10-11,18H2,1-2H3
InChIKeyMJXGVOUWBFGSDF-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.60
Rot. Bonds10

About 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine

3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 46583488) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID46583488
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
SMILESCCCCc1noc(CSc2nnc(COc3cccc(OC)c3)n2N)n1
InChIInChI=1S/C17H22N6O3S/c1-3-4-8-14-19-16(26-22-14)11-27-17-21-20-15(23(17)18)10-25-13-7-5-6-12(9-13)24-2/h5-7,9H,3-4,8,10-11,18H2,1-2H3
InChIKeyMJXGVOUWBFGSDF-UHFFFAOYSA-N
XLogP2.60
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 35609387
3-[(3-methoxyphenoxy)methyl]-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 46435632
3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 46583445
3-(4-methoxyphenyl)-5-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 36694338
3-[(3-methoxyphenoxy)methyl]-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30862356
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8595759
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 55422700
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24670947
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
CID 24578014
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 134003451
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16560966
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578015

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine (CID 46583488) is 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine is CCCCc1noc(CSc2nnc(COc3cccc(OC)c3)n2N)n1.
What is the InChIKey of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is MJXGVOUWBFGSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-3-4-8-14-19-16(26-22-14)11-27-17-21-20-15(23(17)18)10-25-13-7-5-6-12(9-13)24-2/h5-7,9H,3-4,8,10-11,18H2,1-2H3.
What are the key properties of 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine?
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 390.47 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 46583488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).