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

C13H22F3N5 — CID 64577037

IUPACN-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine
SMILESCNC(C)CCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H22F3N5/c1-10(17-2)5-3-4-6-20-7-8-21-11(9-20)18-19-12(21)13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyGUGZSZBFZXTUDO-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.89
Rot. Bonds6

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

N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine (PubChem CID 64577037) has the molecular formula C13H22F3N5 and a molecular weight of 305.35 g/mol. Its IUPAC name is N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine.

Molecular Properties

Compound NameN-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine
PubChem CID64577037
Molecular FormulaC13H22F3N5
Molecular Weight305.35 g/mol
Exact Mass305.18
IUPAC NameN-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine
SMILESCNC(C)CCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C13H22F3N5/c1-10(17-2)5-3-4-6-20-7-8-21-11(9-20)18-19-12(21)13(14,15)16/h10,17H,3-9H2,1-2H3
InChIKeyGUGZSZBFZXTUDO-UHFFFAOYSA-N
XLogP1.89
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine?
The IUPAC name of N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine (CID 64577037) is N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine.
What is the SMILES notation for N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine?
The canonical SMILES for N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine is CNC(C)CCCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine?
The InChIKey is GUGZSZBFZXTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N5/c1-10(17-2)5-3-4-6-20-7-8-21-11(9-20)18-19-12(21)13(14,15)16/h10,17H,3-9H2,1-2H3.
What are the key properties of N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine?
N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine has a molecular weight of 305.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexan-2-amine is sourced from PubChem (CID 64577037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).