1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine

C14H18FN5 — CID 64576712

IUPAC1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C14H18FN5/c1-10(16-2)11-3-4-13(12(15)7-11)19-5-6-20-9-17-18-14(20)8-19/h3-4,7,9-10,16H,5-6,8H2,1-2H3
InChIKeyPMKPFCIZRQHGCB-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.72
Rot. Bonds3

About 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine

1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine (PubChem CID 64576712) has the molecular formula C14H18FN5 and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine
PubChem CID64576712
Molecular FormulaC14H18FN5
Molecular Weight275.33 g/mol
Exact Mass275.15
IUPAC Name1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C14H18FN5/c1-10(16-2)11-3-4-13(12(15)7-11)19-5-6-20-9-17-18-14(20)8-19/h3-4,7,9-10,16H,5-6,8H2,1-2H3
InChIKeyPMKPFCIZRQHGCB-UHFFFAOYSA-N
XLogP1.72
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 9903932
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
(R)-1-(2-fluorophenyl)-4-((S)-2-(1-phenyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl)butan-2-amine
CID 45487902
(3R,4S)-4-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 137632104
4-[7-[(3-fluorophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline
CID 118169448
4-[7-[(2-fluorophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline
CID 118169545
4-[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-tetrazolo[1,5-a]pyrazin-8-yl]-N,N-dimethylaniline
CID 118169513
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboxamide
CID 51084734
4-(3-methylphenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 53498141
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 53498267
4-(2,3-dimethylphenyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 53503420
1-(3-Ethylphenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 72024484

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine (CID 64576712) is 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCn3cnnc3C2)c(F)c1.
What is the InChIKey of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine?
The InChIKey is PMKPFCIZRQHGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5/c1-10(16-2)11-3-4-13(12(15)7-11)19-5-6-20-9-17-18-14(20)8-19/h3-4,7,9-10,16H,5-6,8H2,1-2H3.
What are the key properties of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine?
1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine has a molecular weight of 275.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylethanamine is sourced from PubChem (CID 64576712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).