5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

C20H20F3N5O3 — CID 4070309

IUPAC5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1OC
InChIInChI=1S/C20H20F3N5O3/c1-30-15-7-6-12(10-16(15)31-2)8-9-25-19(29)17-18(24)28(27-26-17)14-5-3-4-13(11-14)20(21,22)23/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,29)
InChIKeyMLGLLEIMDGUITD-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.86
Rot. Bonds7

About 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide

5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 4070309) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID4070309
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1OC
InChIInChI=1S/C20H20F3N5O3/c1-30-15-7-6-12(10-16(15)31-2)8-9-25-19(29)17-18(24)28(27-26-17)14-5-3-4-13(11-14)20(21,22)23/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,29)
InChIKeyMLGLLEIMDGUITD-UHFFFAOYSA-N
XLogP2.86
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 4070309) is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is COc1ccc(CCNC(=O)c2nnn(-c3cccc(C(F)(F)F)c3)c2N)cc1OC.
What is the InChIKey of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is MLGLLEIMDGUITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-30-15-7-6-12(10-16(15)31-2)8-9-25-19(29)17-18(24)28(27-26-17)14-5-3-4-13(11-14)20(21,22)23/h3-7,10-11H,8-9,24H2,1-2H3,(H,25,29).
What are the key properties of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide?
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 4070309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).