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

C12H20F3N5O — CID 81093025

IUPAC5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
SMILESCOCCCC(N)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-21-6-2-3-9(16)7-19-4-5-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyRRWUMKSUXDNNTI-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.87
Rot. Bonds6

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

5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine (PubChem CID 81093025) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is 5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine.

Molecular Properties

Compound Name5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
PubChem CID81093025
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC Name5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
SMILESCOCCCC(N)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H20F3N5O/c1-21-6-2-3-9(16)7-19-4-5-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3
InChIKeyRRWUMKSUXDNNTI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 118136394
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-methyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine
CID 64574769
N-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine
CID 64574770
N-ethyl-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-3-amine
CID 64574771
2-(oxolan-3-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
CID 64574943
6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine
CID 64574958
1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
CID 64575251
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]heptan-4-amine
CID 64575337
3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]oxan-4-amine
CID 64575527
5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
CID 64575636

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine?
The IUPAC name of 5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine (CID 81093025) is 5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine.
What is the SMILES notation for 5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine?
The canonical SMILES for 5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine is COCCCC(N)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine?
The InChIKey is RRWUMKSUXDNNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-21-6-2-3-9(16)7-19-4-5-20-10(8-19)17-18-11(20)12(13,14)15/h9H,2-8,16H2,1H3.
What are the key properties of 5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine?
5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-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-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine is sourced from PubChem (CID 81093025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).