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

C16H13F3N4O4 — CID 90541527

IUPACN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O
InChIInChI=1S/C16H13F3N4O4/c1-22-14(16(17,18)19)21-23(15(22)26)7-6-20-13(25)12-8-10(24)9-4-2-3-5-11(9)27-12/h2-5,8H,6-7H2,1H3,(H,20,25)
InChIKeyRCLUWBFGYYXIDG-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]-4-oxochromene-2-carboxamide

N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide (PubChem CID 90541527) 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]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide
PubChem CID90541527
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]-4-oxochromene-2-carboxamide
SMILESCn1c(C(F)(F)F)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O
InChIInChI=1S/C16H13F3N4O4/c1-22-14(16(17,18)19)21-23(15(22)26)7-6-20-13(25)12-8-10(24)9-4-2-3-5-11(9)27-12/h2-5,8H,6-7H2,1H3,(H,20,25)
InChIKeyRCLUWBFGYYXIDG-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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide (CID 90541527) is N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide is Cn1c(C(F)(F)F)nn(CCNC(=O)c2cc(=O)c3ccccc3o2)c1=O.
What is the InChIKey of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is RCLUWBFGYYXIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4/c1-22-14(16(17,18)19)21-23(15(22)26)7-6-20-13(25)12-8-10(24)9-4-2-3-5-11(9)27-12/h2-5,8H,6-7H2,1H3,(H,20,25).
What are the key properties of N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-carboxamide?
N-[2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]-4-oxochromene-2-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]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 90541527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).