(E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine

C17H22N4O — CID 56780965

IUPAC(E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine
SMILESCOc1ccccc1/C=C/CNCC1CCc2nncn2C1
InChIInChI=1S/C17H22N4O/c1-22-16-7-3-2-5-15(16)6-4-10-18-11-14-8-9-17-20-19-13-21(17)12-14/h2-7,13-14,18H,8-12H2,1H3/b6-4+
InChIKeyDSCAZJLSJSATMG-GQCTYLIASA-N
MW298.39 g/mol
LogP2.15
Rot. Bonds6

About (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine

(E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine (PubChem CID 56780965) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine
PubChem CID56780965
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine
SMILESCOc1ccccc1/C=C/CNCC1CCc2nncn2C1
InChIInChI=1S/C17H22N4O/c1-22-16-7-3-2-5-15(16)6-4-10-18-11-14-8-9-17-20-19-13-21(17)12-14/h2-7,13-14,18H,8-12H2,1H3/b6-4+
InChIKeyDSCAZJLSJSATMG-GQCTYLIASA-N
XLogP2.15
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.15
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 (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine (CID 56780965) is (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine is COc1ccccc1/C=C/CNCC1CCc2nncn2C1.
What is the InChIKey of (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine?
The InChIKey is DSCAZJLSJSATMG-GQCTYLIASA-N. The full InChI is InChI=1S/C17H22N4O/c1-22-16-7-3-2-5-15(16)6-4-10-18-11-14-8-9-17-20-19-13-21(17)12-14/h2-7,13-14,18H,8-12H2,1H3/b6-4+.
What are the key properties of (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine?
(E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine has a molecular weight of 298.39 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 56780965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).