3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide

C20H26N4O4 — CID 135871985

IUPAC3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCc1nnc(-c2cccc(OCC3CC3)c2)[nH]c1=O
InChIInChI=1S/C20H26N4O4/c1-27-11-3-10-21-18(25)9-8-17-20(26)22-19(24-23-17)15-4-2-5-16(12-15)28-13-14-6-7-14/h2,4-5,12,14H,3,6-11,13H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyMBPRIYDIYGMCTR-UHFFFAOYSA-N
MW386.45 g/mol
LogP1.71
Rot. Bonds11

About 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide

3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide (PubChem CID 135871985) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide
PubChem CID135871985
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)CCc1nnc(-c2cccc(OCC3CC3)c2)[nH]c1=O
InChIInChI=1S/C20H26N4O4/c1-27-11-3-10-21-18(25)9-8-17-20(26)22-19(24-23-17)15-4-2-5-16(12-15)28-13-14-6-7-14/h2,4-5,12,14H,3,6-11,13H2,1H3,(H,21,25)(H,22,24,26)
InChIKeyMBPRIYDIYGMCTR-UHFFFAOYSA-N
XLogP1.71
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135871997
3-[3-(3-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135871939
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135868513
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methylbutyl)propanamide
CID 135871927
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135868485
N-(cyclopropylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859645
3-[3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide
CID 135872090
N-cyclopentyl-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868535
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868445
N-cyclohexyl-3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135871905

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide (CID 135871985) is 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)CCc1nnc(-c2cccc(OCC3CC3)c2)[nH]c1=O.
What is the InChIKey of 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide?
The InChIKey is MBPRIYDIYGMCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-27-11-3-10-21-18(25)9-8-17-20(26)22-19(24-23-17)15-4-2-5-16(12-15)28-13-14-6-7-14/h2,4-5,12,14H,3,6-11,13H2,1H3,(H,21,25)(H,22,24,26).
What are the key properties of 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide?
3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide has a molecular weight of 386.45 g/mol, XLogP of 1.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(cyclopropylmethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 135871985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).