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

C12H20F3N5O — CID 103391937

IUPAC5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine
SMILESCOCC(CCCN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-21-8-9(3-2-4-16)19-5-6-20-10(7-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyNMMLALABMNNRDS-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.87
Rot. Bonds6

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

5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine (PubChem CID 103391937) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine.

Molecular Properties

Compound Name5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine
PubChem CID103391937
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC Name5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine
SMILESCOCC(CCCN)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-21-8-9(3-2-4-16)19-5-6-20-10(7-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyNMMLALABMNNRDS-UHFFFAOYSA-N
XLogP0.87
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(methoxymethyl)-5H,6H,7H,8H-(1,2,4)triazolo(1,5-a)pyridin-6-amine
CID 71755965
2-(methoxymethyl)-5H,6H,7H,8H-[1,2,4]triazolo[1,5-a]pyridin-8-amine
CID 71756040
1-methoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butan-2-amine
CID 110210749
5-Methoxy-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 118136391
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
2-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53587747
N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53587805
2-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53623305
2-ethoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-amine
CID 64574749

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine?
The IUPAC name of 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine (CID 103391937) is 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine.
What is the SMILES notation for 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine?
The canonical SMILES for 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine is COCC(CCCN)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine?
The InChIKey is NMMLALABMNNRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-21-8-9(3-2-4-16)19-5-6-20-10(7-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3.
What are the key properties of 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine?
5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine has a molecular weight of 307.32 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine is sourced from PubChem (CID 103391937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).