5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine

C18H20N4O2 — CID 170023880

IUPAC5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine
SMILESC#Cc1ccc(-c2nnc(NC)nc2C2CC2)c(OCOCC)c1
InChIInChI=1S/C18H20N4O2/c1-4-12-6-9-14(15(10-12)24-11-23-5-2)17-16(13-7-8-13)20-18(19-3)22-21-17/h1,6,9-10,13H,5,7-8,11H2,2-3H3,(H,19,20,22)
InChIKeyNTJMLPGLXVAREH-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.81
Rot. Bonds7

About 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine

5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine (PubChem CID 170023880) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine
PubChem CID170023880
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine
SMILESC#Cc1ccc(-c2nnc(NC)nc2C2CC2)c(OCOCC)c1
InChIInChI=1S/C18H20N4O2/c1-4-12-6-9-14(15(10-12)24-11-23-5-2)17-16(13-7-8-13)20-18(19-3)22-21-17/h1,6,9-10,13H,5,7-8,11H2,2-3H3,(H,19,20,22)
InChIKeyNTJMLPGLXVAREH-UHFFFAOYSA-N
XLogP2.81
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine?
The IUPAC name of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine (CID 170023880) is 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine?
The canonical SMILES for 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine is C#Cc1ccc(-c2nnc(NC)nc2C2CC2)c(OCOCC)c1.
What is the InChIKey of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine?
The InChIKey is NTJMLPGLXVAREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-4-12-6-9-14(15(10-12)24-11-23-5-2)17-16(13-7-8-13)20-18(19-3)22-21-17/h1,6,9-10,13H,5,7-8,11H2,2-3H3,(H,19,20,22).
What are the key properties of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine?
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine has a molecular weight of 324.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 170023880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).