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

C16H20N4 — CID 75361653

IUPAC(E)-3-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine
SMILESC(=C/c1ccccc1)\CNCC1CCc2nncn2C1
InChIInChI=1S/C16H20N4/c1-2-5-14(6-3-1)7-4-10-17-11-15-8-9-16-19-18-13-20(16)12-15/h1-7,13,15,17H,8-12H2/b7-4+
InChIKeyYRCWIVPDJQIWMW-QPJJXVBHSA-N
MW268.36 g/mol
LogP2.14
Rot. Bonds5

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

(E)-3-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine (PubChem CID 75361653) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-3-phenyl-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-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine
PubChem CID75361653
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name(E)-3-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine
SMILESC(=C/c1ccccc1)\CNCC1CCc2nncn2C1
InChIInChI=1S/C16H20N4/c1-2-5-14(6-3-1)7-4-10-17-11-15-8-9-16-19-18-13-20(16)12-15/h1-7,13,15,17H,8-12H2/b7-4+
InChIKeyYRCWIVPDJQIWMW-QPJJXVBHSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl-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-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine (CID 75361653) is (E)-3-phenyl-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-phenyl-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-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine is C(=C/c1ccccc1)\CNCC1CCc2nncn2C1.
What is the InChIKey of (E)-3-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine?
The InChIKey is YRCWIVPDJQIWMW-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H20N4/c1-2-5-14(6-3-1)7-4-10-17-11-15-8-9-16-19-18-13-20(16)12-15/h1-7,13,15,17H,8-12H2/b7-4+.
What are the key properties of (E)-3-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ylmethyl)prop-2-en-1-amine?
(E)-3-phenyl-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 268.36 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-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 75361653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).