ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate

C15H16F3N5O4 — CID 112523331

IUPACethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)Nc2cc(C(F)(F)F)ccc2OC)n1
InChIInChI=1S/C15H16F3N5O4/c1-3-27-14(25)21-12-7-19-23(22-12)8-13(24)20-10-6-9(15(16,17)18)4-5-11(10)26-2/h4-7H,3,8H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyQPRCBJNYUXFVFK-UHFFFAOYSA-N
MW387.32 g/mol
LogP2.51
Rot. Bonds6

About ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate

ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112523331) has the molecular formula C15H16F3N5O4 and a molecular weight of 387.32 g/mol. Its IUPAC name is ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112523331
Molecular FormulaC15H16F3N5O4
Molecular Weight387.32 g/mol
Exact Mass387.12
IUPAC Nameethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)Nc2cc(C(F)(F)F)ccc2OC)n1
InChIInChI=1S/C15H16F3N5O4/c1-3-27-14(25)21-12-7-19-23(22-12)8-13(24)20-10-6-9(15(16,17)18)4-5-11(10)26-2/h4-7H,3,8H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyQPRCBJNYUXFVFK-UHFFFAOYSA-N
XLogP2.51
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521547
ethyl N-[2-[2-(2,3-dimethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112522584
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(dimethylcarbamoylamino)triazol-2-yl]acetamide
CID 112521261
ethyl N-[2-(2-amino-2-oxoethyl)triazol-4-yl]carbamate
CID 112520587
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-oxopyrimidin-1-yl)acetamide
CID 121064198
2-(4-ethyl-6-oxopyrimidin-1-yl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 121064393
2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376359
2-(4-aminotriazol-2-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 112520898
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)acetamide
CID 90517349
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 122278501
2-(4-acetamidotriazol-2-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 112521461
tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate
CID 158329884

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate (CID 112523331) is ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cnn(CC(=O)Nc2cc(C(F)(F)F)ccc2OC)n1.
What is the InChIKey of ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is QPRCBJNYUXFVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O4/c1-3-27-14(25)21-12-7-19-23(22-12)8-13(24)20-10-6-9(15(16,17)18)4-5-11(10)26-2/h4-7H,3,8H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate?
ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 387.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112523331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).