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

C16H13F3N4O4 — CID 71793259

IUPACN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)c2cc3ccccc3oc2=O)c1=O
InChIInChI=1S/C16H13F3N4O4/c1-22-14(16(17,18)19)21-23(15(22)26)7-6-20-12(24)10-8-9-4-2-3-5-11(9)27-13(10)25/h2-5,8H,6-7H2,1H3,(H,20,24)
InChIKeyXIGFJWVXIKGSQD-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.14
Rot. Bonds4

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

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide (PubChem CID 71793259) has the molecular formula C16H13F3N4O4 and a molecular weight of 382.30 g/mol. Its IUPAC name is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide
PubChem CID71793259
Molecular FormulaC16H13F3N4O4
Molecular Weight382.30 g/mol
Exact Mass382.09
IUPAC NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)c2cc3ccccc3oc2=O)c1=O
InChIInChI=1S/C16H13F3N4O4/c1-22-14(16(17,18)19)21-23(15(22)26)7-6-20-12(24)10-8-9-4-2-3-5-11(9)27-13(10)25/h2-5,8H,6-7H2,1H3,(H,20,24)
InChIKeyXIGFJWVXIKGSQD-UHFFFAOYSA-N
XLogP1.14
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(2-(6-oxopyridazin-1(6H)-yl)ethyl)-2H-chromene-3-carboxamide
CID 42226638
2-oxo-N-{2-[(trifluoroacetyl)amino]ethyl}-2H-chromene-3-carboxamide
CID 56742375
N-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-2-phenoxybenzamide
CID 90541414
N-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-4-oxo-4H-chromene-2-carboxamide
CID 90541527
8-methoxy-N-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-2-oxo-2H-chromene-3-carboxamide
CID 90541550
N-[2-(dimethylamino)ethyl]-7-fluoro-2-oxochromene-3-carboxamide
CID 110486373
N-[2-(dimethylamino)ethyl]-6-fluoro-2-oxochromene-3-carboxamide
CID 110486865
2-((2-(4-methyl-5-oxo-3-(3-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)carbamoyl)phenyl acetate
CID 121078862
4-methyl-1-(1-(2-oxo-2H-chromene-3-carbonyl)piperidin-4-yl)-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 122268630
3-[2-[4-[[4-Heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate
CID 152646950
2-oxo-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]chromene-3-carboxamide
CID 55766260
2-oxo-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]chromene-3-carboxamide
CID 55863919

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide (CID 71793259) is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide is Cn1c(C(F)(F)F)nn(CCNC(=O)c2cc3ccccc3oc2=O)c1=O.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is XIGFJWVXIKGSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4/c1-22-14(16(17,18)19)21-23(15(22)26)7-6-20-12(24)10-8-9-4-2-3-5-11(9)27-13(10)25/h2-5,8H,6-7H2,1H3,(H,20,24).
What are the key properties of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide?
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 382.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 71793259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).