5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine

C24H32N4O2 — CID 171545171

IUPAC5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine
SMILESC#Cc1ccc(C2=C(C3CC3)N=CNN2[C@@H]2CCCN(CC)C2)c(OCOCC)c1
InChIInChI=1S/C24H32N4O2/c1-4-18-9-12-21(22(14-18)30-17-29-6-3)24-23(19-10-11-19)25-16-26-28(24)20-8-7-13-27(5-2)15-20/h1,9,12,14,16,19-20H,5-8,10-11,13,15,17H2,2-3H3,(H,25,26)/t20-/m1/s1
InChIKeySMXSKJVWTZMDCD-HXUWFJFHSA-N
MW408.55 g/mol
LogP3.45
Rot. Bonds8

About 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine

5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine (PubChem CID 171545171) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine.

Molecular Properties

Compound Name5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine
PubChem CID171545171
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine
SMILESC#Cc1ccc(C2=C(C3CC3)N=CNN2[C@@H]2CCCN(CC)C2)c(OCOCC)c1
InChIInChI=1S/C24H32N4O2/c1-4-18-9-12-21(22(14-18)30-17-29-6-3)24-23(19-10-11-19)25-16-26-28(24)20-8-7-13-27(5-2)15-20/h1,9,12,14,16,19-20H,5-8,10-11,13,15,17H2,2-3H3,(H,25,26)/t20-/m1/s1
InChIKeySMXSKJVWTZMDCD-HXUWFJFHSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.45
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]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine?
The IUPAC name of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine (CID 171545171) is 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine.
What is the SMILES notation for 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine?
The canonical SMILES for 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine is C#Cc1ccc(C2=C(C3CC3)N=CNN2[C@@H]2CCCN(CC)C2)c(OCOCC)c1.
What is the InChIKey of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine?
The InChIKey is SMXSKJVWTZMDCD-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-4-18-9-12-21(22(14-18)30-17-29-6-3)24-23(19-10-11-19)25-16-26-28(24)20-8-7-13-27(5-2)15-20/h1,9,12,14,16,19-20H,5-8,10-11,13,15,17H2,2-3H3,(H,25,26)/t20-/m1/s1.
What are the key properties of 5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine?
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine has a molecular weight of 408.55 g/mol, XLogP of 3.45, 8 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]-1-[(3R)-1-ethylpiperidin-3-yl]-2H-1,2,4-triazine is sourced from PubChem (CID 171545171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).