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

C10H13F3N6O — CID 91661531

IUPAC2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(C)C(NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C10H13F3N6O/c1-5(2)6(14-3-10(11,12)13)9-17-8(19-20-9)7-15-4-16-18-7/h4-6,14H,3H2,1-2H3,(H,15,16,18)
InChIKeyKYLFSNVREUVAKW-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.70
Rot. Bonds5

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

2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 91661531) has the molecular formula C10H13F3N6O and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID91661531
Molecular FormulaC10H13F3N6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(C)C(NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C10H13F3N6O/c1-5(2)6(14-3-10(11,12)13)9-17-8(19-20-9)7-15-4-16-18-7/h4-6,14H,3H2,1-2H3,(H,15,16,18)
InChIKeyKYLFSNVREUVAKW-UHFFFAOYSA-N
XLogP1.70
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 91661531) is 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(C)C(NCC(F)(F)F)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is KYLFSNVREUVAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6O/c1-5(2)6(14-3-10(11,12)13)9-17-8(19-20-9)7-15-4-16-18-7/h4-6,14H,3H2,1-2H3,(H,15,16,18).
What are the key properties of 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 290.25 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 91661531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).