1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine

C8H12N6O — CID 114419523

IUPAC1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
SMILESCc1nc(Cn2cc(C(C)N)nn2)no1
InChIInChI=1S/C8H12N6O/c1-5(9)7-3-14(13-11-7)4-8-10-6(2)15-12-8/h3,5H,4,9H2,1-2H3
InChIKeyULQQCRBLHWAODK-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.04
Rot. Bonds3

About 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine

1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419523) has the molecular formula C8H12N6O and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
PubChem CID114419523
Molecular FormulaC8H12N6O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
SMILESCc1nc(Cn2cc(C(C)N)nn2)no1
InChIInChI=1S/C8H12N6O/c1-5(9)7-3-14(13-11-7)4-8-10-6(2)15-12-8/h3,5H,4,9H2,1-2H3
InChIKeyULQQCRBLHWAODK-UHFFFAOYSA-N
XLogP0.04
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114420018
1-[1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanamine
CID 114420021
[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methanol
CID 62402205
1-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 114160986
1-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419873
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
1-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 114419645
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81448656
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81449381
1-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227723
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine (CID 114419523) is 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine is Cc1nc(Cn2cc(C(C)N)nn2)no1.
What is the InChIKey of 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine?
The InChIKey is ULQQCRBLHWAODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O/c1-5(9)7-3-14(13-11-7)4-8-10-6(2)15-12-8/h3,5H,4,9H2,1-2H3.
What are the key properties of 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine?
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine has a molecular weight of 208.22 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).