1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine

C15H17FN4 — CID 153006204

IUPAC1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine
SMILESC=C/C(=C\C(C)=C\F)c1ccc2nnc(CNC)n2c1
InChIInChI=1S/C15H17FN4/c1-4-12(7-11(2)8-16)13-5-6-14-18-19-15(9-17-3)20(14)10-13/h4-8,10,17H,1,9H2,2-3H3/b11-8+,12-7+
InChIKeyUZDQQPNULOCTBY-NFLJZBCPSA-N
MW272.33 g/mol
LogP2.89
Rot. Bonds5

About 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine

1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine (PubChem CID 153006204) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine
PubChem CID153006204
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine
SMILESC=C/C(=C\C(C)=C\F)c1ccc2nnc(CNC)n2c1
InChIInChI=1S/C15H17FN4/c1-4-12(7-11(2)8-16)13-5-6-14-18-19-15(9-17-3)20(14)10-13/h4-8,10,17H,1,9H2,2-3H3/b11-8+,12-7+
InChIKeyUZDQQPNULOCTBY-NFLJZBCPSA-N
XLogP2.89
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine with MolForge

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Related Compounds

3-(methylaminomethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117257179
N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 83866634
3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62390046
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-N-methylmethanamine
CID 84667940
methyl 3-[(cyclopropylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117257174
4-(methylsulfonylmethyl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 24523423
3-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62389506
N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 154877105
6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 162759381
methyl 3-(furan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140392
3-pentyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62387950
3-[(4-bromophenyl)methyl]-6-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 117139685

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine (CID 153006204) is 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine is C=C/C(=C\C(C)=C\F)c1ccc2nnc(CNC)n2c1.
What is the InChIKey of 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine?
The InChIKey is UZDQQPNULOCTBY-NFLJZBCPSA-N. The full InChI is InChI=1S/C15H17FN4/c1-4-12(7-11(2)8-16)13-5-6-14-18-19-15(9-17-3)20(14)10-13/h4-8,10,17H,1,9H2,2-3H3/b11-8+,12-7+.
What are the key properties of 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine?
1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine has a molecular weight of 272.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3E,5E)-6-fluoro-5-methylhexa-1,3,5-trien-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 153006204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).