4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine

C12H20F3N5O — CID 116501783

IUPAC4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCOCC(C)C(CN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-8(7-21-2)9(5-16)19-3-4-20-10(6-19)17-18-11(20)12(13,14)15/h8-9H,3-7,16H2,1-2H3
InChIKeyQDCDUJULZHRSTR-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.72
Rot. Bonds5

About 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine

4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (PubChem CID 116501783) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
PubChem CID116501783
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC Name4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
SMILESCOCC(C)C(CN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-8(7-21-2)9(5-16)19-3-4-20-10(6-19)17-18-11(20)12(13,14)15/h8-9H,3-7,16H2,1-2H3
InChIKeyQDCDUJULZHRSTR-UHFFFAOYSA-N
XLogP0.72
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methoxy-8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 118136394
8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 163390370
(8S)-8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 170928341
(8R)-8-(methoxymethyl)-7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 170928368
3,3-dimethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
CID 64574727
4,4-dimethyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
CID 64574729
2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
CID 64574749
3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine
CID 64574754
N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine
CID 64574770
2-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
CID 64574943
3-methoxy-2-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-amine
CID 64575135
1-cyclopropyl-N-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
CID 64575148

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The IUPAC name of 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine (CID 116501783) is 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine.
What is the SMILES notation for 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The canonical SMILES for 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is COCC(C)C(CN)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
The InChIKey is QDCDUJULZHRSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-8(7-21-2)9(5-16)19-3-4-20-10(6-19)17-18-11(20)12(13,14)15/h8-9H,3-7,16H2,1-2H3.
What are the key properties of 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine?
4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine has a molecular weight of 307.32 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine is sourced from PubChem (CID 116501783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).