N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide

C14H14ClF3N6O2 — CID 112521261

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide
SMILESCN(C)C(=O)Nc1cnn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C14H14ClF3N6O2/c1-23(2)13(26)21-11-6-19-24(22-11)7-12(25)20-10-5-8(14(16,17)18)3-4-9(10)15/h3-6H,7H2,1-2H3,(H,20,25)(H,21,22,26)
InChIKeyKNDHDZNWMSTWQX-UHFFFAOYSA-N
MW390.75 g/mol
LogP2.68
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide (PubChem CID 112521261) has the molecular formula C14H14ClF3N6O2 and a molecular weight of 390.75 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide
PubChem CID112521261
Molecular FormulaC14H14ClF3N6O2
Molecular Weight390.75 g/mol
Exact Mass390.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide
SMILESCN(C)C(=O)Nc1cnn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1
InChIInChI=1S/C14H14ClF3N6O2/c1-23(2)13(26)21-11-6-19-24(22-11)7-12(25)20-10-5-8(14(16,17)18)3-4-9(10)15/h3-6H,7H2,1-2H3,(H,20,25)(H,21,22,26)
InChIKeyKNDHDZNWMSTWQX-UHFFFAOYSA-N
XLogP2.68
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112523331
2-(azepan-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 722242
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8711935
2-[4-(dimethylcarbamoylamino)triazol-2-yl]-N-(2-methyl-1H-indol-4-yl)acetamide
CID 112526516
2-[4-(dimethylcarbamoylamino)triazol-2-yl]-N-(2-methyl-1H-indol-7-yl)acetamide
CID 112526816
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 841219
N-benzyl-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide
CID 112520099
2-(5-acetamido-6-oxo-3-phenylpyridazin-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 50813030
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 2099437
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689931
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 1276717

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide (CID 112521261) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide is CN(C)C(=O)Nc1cnn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide?
The InChIKey is KNDHDZNWMSTWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N6O2/c1-23(2)13(26)21-11-6-19-24(22-11)7-12(25)20-10-5-8(14(16,17)18)3-4-9(10)15/h3-6H,7H2,1-2H3,(H,20,25)(H,21,22,26).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide has a molecular weight of 390.75 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide is sourced from PubChem (CID 112521261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).