3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide

C23H25FN4O3 — CID 135871767

IUPAC3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3F)c(=O)[nH]2)cc1
InChIInChI=1S/C23H25FN4O3/c1-2-3-14-31-18-10-8-16(9-11-18)22-26-23(30)20(27-28-22)12-13-21(29)25-15-17-6-4-5-7-19(17)24/h4-11H,2-3,12-15H2,1H3,(H,25,29)(H,26,28,30)
InChIKeyULQZALZTLAMDCW-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.40
Rot. Bonds10

About 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide

3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 135871767) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID135871767
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3F)c(=O)[nH]2)cc1
InChIInChI=1S/C23H25FN4O3/c1-2-3-14-31-18-10-8-16(9-11-18)22-26-23(30)20(27-28-22)12-13-21(29)25-15-17-6-4-5-7-19(17)24/h4-11H,2-3,12-15H2,1H3,(H,25,29)(H,26,28,30)
InChIKeyULQZALZTLAMDCW-UHFFFAOYSA-N
XLogP3.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135868306
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859131
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135871789
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[3-(3-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135871939
3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868385
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-enylpropanamide
CID 135868327
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859136
3-[3-(4-butan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868335
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135859138

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide (CID 135871767) is 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide is CCCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccc3F)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is ULQZALZTLAMDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-2-3-14-31-18-10-8-16(9-11-18)22-26-23(30)20(27-28-22)12-13-21(29)25-15-17-6-4-5-7-19(17)24/h4-11H,2-3,12-15H2,1H3,(H,25,29)(H,26,28,30).
What are the key properties of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide?
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 424.48 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 135871767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).