2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C8H12N6O — CID 81072867

IUPAC2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(CN)Cc1nc(-c2cn[nH]n2)no1
InChIInChI=1S/C8H12N6O/c1-5(3-9)2-7-11-8(13-15-7)6-4-10-14-12-6/h4-5H,2-3,9H2,1H3,(H,10,12,14)
InChIKeySIBYYZYIHNVHHK-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.01
Rot. Bonds4

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

2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 81072867) has the molecular formula C8H12N6O and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID81072867
Molecular FormulaC8H12N6O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC(CN)Cc1nc(-c2cn[nH]n2)no1
InChIInChI=1S/C8H12N6O/c1-5(3-9)2-7-11-8(13-15-7)6-4-10-14-12-6/h4-5H,2-3,9H2,1H3,(H,10,12,14)
InChIKeySIBYYZYIHNVHHK-UHFFFAOYSA-N
XLogP-0.01
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526041
2-methyl-3-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 81072184
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073046
(1S)-1-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915427
(1R)-1-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915429
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
(1S)-2,2-dimethyl-1-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104899594
3-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 107923669
2-ethyl-2-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 115430648
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
(1R)-3-methylsulfanyl-1-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909557

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 81072867) is 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC(CN)Cc1nc(-c2cn[nH]n2)no1.
What is the InChIKey of 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is SIBYYZYIHNVHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O/c1-5(3-9)2-7-11-8(13-15-7)6-4-10-14-12-6/h4-5H,2-3,9H2,1H3,(H,10,12,14).
What are the key properties of 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 208.22 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 81072867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).