5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide

C19H13F3N6O2 — CID 156577186

IUPAC5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(C(F)(F)F)c2)nnn1-c1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C19H13F3N6O2/c1-10-16(18(30)25-11-5-7-23-15(9-11)19(20,21)22)26-27-28(10)14-4-2-3-13-12(14)6-8-24-17(13)29/h2-9H,1H3,(H,24,29)(H,23,25,30)
InChIKeyUJTHNMUNDYKJCD-UHFFFAOYSA-N
MW414.35 g/mol
LogP3.08
Rot. Bonds3

About 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide

5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide (PubChem CID 156577186) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide
PubChem CID156577186
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccnc(C(F)(F)F)c2)nnn1-c1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C19H13F3N6O2/c1-10-16(18(30)25-11-5-7-23-15(9-11)19(20,21)22)26-27-28(10)14-4-2-3-13-12(14)6-8-24-17(13)29/h2-9H,1H3,(H,24,29)(H,23,25,30)
InChIKeyUJTHNMUNDYKJCD-UHFFFAOYSA-N
XLogP3.08
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide (CID 156577186) is 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2ccnc(C(F)(F)F)c2)nnn1-c1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide?
The InChIKey is UJTHNMUNDYKJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c1-10-16(18(30)25-11-5-7-23-15(9-11)19(20,21)22)26-27-28(10)14-4-2-3-13-12(14)6-8-24-17(13)29/h2-9H,1H3,(H,24,29)(H,23,25,30).
What are the key properties of 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide?
5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide has a molecular weight of 414.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-oxo-2H-isoquinolin-5-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 156577186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).