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

C13H16FN5 — CID 64575736

IUPAC1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C13H16FN5/c1-15-7-10-2-3-12(11(14)6-10)18-4-5-19-9-16-17-13(19)8-18/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyFIQAGNKKQQIYMW-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.16
Rot. Bonds3

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

1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylmethanamine (PubChem CID 64575736) has the molecular formula C13H16FN5 and a molecular weight of 261.30 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-methylmethanamine.

Molecular Properties

Compound Name1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylmethanamine
PubChem CID64575736
Molecular FormulaC13H16FN5
Molecular Weight261.30 g/mol
Exact Mass261.14
IUPAC Name1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C13H16FN5/c1-15-7-10-2-3-12(11(14)6-10)18-4-5-19-9-16-17-13(19)8-18/h2-3,6,9,15H,4-5,7-8H2,1H3
InChIKeyFIQAGNKKQQIYMW-UHFFFAOYSA-N
XLogP1.16
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.16
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

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CID 3033538
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CID 22493263
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propyl-1,2,4-triazol-3-yl)aniline
CID 22493265
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 22493343
4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 2310793
(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-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 52416427
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

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-methylmethanamine?
The IUPAC name of 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylmethanamine (CID 64575736) is 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylmethanamine.
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-methylmethanamine?
The canonical SMILES for 1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylmethanamine is CNCc1ccc(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-methylmethanamine?
The InChIKey is FIQAGNKKQQIYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5/c1-15-7-10-2-3-12(11(14)6-10)18-4-5-19-9-16-17-13(19)8-18/h2-3,6,9,15H,4-5,7-8H2,1H3.
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-methylmethanamine?
1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]-N-methylmethanamine has a molecular weight of 261.30 g/mol, XLogP of 1.16, 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-methylmethanamine is sourced from PubChem (CID 64575736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).