N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide

C21H17FN4O4 — CID 121078514

IUPACN-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
SMILESCn1c(-c2ccc(F)cc2)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O
InChIInChI=1S/C21H17FN4O4/c1-25-19(13-6-8-14(22)9-7-13)24-26(21(25)29)11-10-23-20(28)18-12-16(27)15-4-2-3-5-17(15)30-18/h2-9,12H,10-11H2,1H3,(H,23,28)
InChIKeyLIHKWPIHTNVGSW-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.92
Rot. Bonds5

About N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide

N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide (PubChem CID 121078514) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
PubChem CID121078514
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC NameN-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
SMILESCn1c(-c2ccc(F)cc2)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O
InChIInChI=1S/C21H17FN4O4/c1-25-19(13-6-8-14(22)9-7-13)24-26(21(25)29)11-10-23-20(28)18-12-16(27)15-4-2-3-5-17(15)30-18/h2-9,12H,10-11H2,1H3,(H,23,28)
InChIKeyLIHKWPIHTNVGSW-UHFFFAOYSA-N
XLogP1.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide with MolForge

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Related Compounds

N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-1-benzofuran-2-carboxamide
CID 121078504
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
CID 90541527
2-fluoro-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078450
1-ethyl-3-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]urea
CID 121078031
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078641
N-(2-aminoethyl)-4-oxochromene-2-carboxamide
CID 54880765
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxochromene-2-carboxamide
CID 90548226
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121078039
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]cyclopentanecarboxamide
CID 121078469
N-[3-(ethylamino)propyl]-4-oxochromene-2-carboxamide
CID 43601604
4-(dimethylsulfamoyl)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078476

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide (CID 121078514) is N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide is Cn1c(-c2ccc(F)cc2)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O.
What is the InChIKey of N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is LIHKWPIHTNVGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-25-19(13-6-8-14(22)9-7-13)24-26(21(25)29)11-10-23-20(28)18-12-16(27)15-4-2-3-5-17(15)30-18/h2-9,12H,10-11H2,1H3,(H,23,28).
What are the key properties of N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 121078514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).