N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide

C17H12ClF3N4O2 — CID 170745151

IUPACN-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCn1nnc2ccc(Cl)cc2c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O2/c18-10-5-6-14-12(9-10)16(27)25(24-23-14)8-7-22-15(26)11-3-1-2-4-13(11)17(19,20)21/h1-6,9H,7-8H2,(H,22,26)
InChIKeyICINCYKXVOPSBF-UHFFFAOYSA-N
MW396.76 g/mol
LogP2.89
Rot. Bonds4

About N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide

N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide (PubChem CID 170745151) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
PubChem CID170745151
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC NameN-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NCCn1nnc2ccc(Cl)cc2c1=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4O2/c18-10-5-6-14-12(9-10)16(27)25(24-23-14)8-7-22-15(26)11-3-1-2-4-13(11)17(19,20)21/h1-6,9H,7-8H2,(H,22,26)
InChIKeyICINCYKXVOPSBF-UHFFFAOYSA-N
XLogP2.89
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide (CID 170745151) is N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide is O=C(NCCn1nnc2ccc(Cl)cc2c1=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ICINCYKXVOPSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c18-10-5-6-14-12(9-10)16(27)25(24-23-14)8-7-22-15(26)11-3-1-2-4-13(11)17(19,20)21/h1-6,9H,7-8H2,(H,22,26).
What are the key properties of N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide?
N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 396.76 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 170745151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).