[5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone

C21H19F3N4O3 — CID 1480016

IUPAC[5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2C=CN(C)C)cc1
InChIInChI=1S/C21H19F3N4O3/c1-27(2)13-12-18-19(20(29)14-4-8-16(30-3)9-5-14)25-26-28(18)15-6-10-17(11-7-15)31-21(22,23)24/h4-13H,1-3H3
InChIKeyYIHJDZJJZCVALG-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.94
Rot. Bonds7

About [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone

[5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 1480016) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone
PubChem CID1480016
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name[5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2C=CN(C)C)cc1
InChIInChI=1S/C21H19F3N4O3/c1-27(2)13-12-18-19(20(29)14-4-8-16(30-3)9-5-14)25-26-28(18)15-6-10-17(11-7-15)31-21(22,23)24/h4-13H,1-3H3
InChIKeyYIHJDZJJZCVALG-UHFFFAOYSA-N
XLogP3.94
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)-[5-methyl-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]methanone
CID 1489081
(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]-N,N-dimethylethenamine
CID 5367722
5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081975
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
5-amino-N-[2-(4-methylphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081976
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
(E)-1-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-3-phenylprop-2-en-1-one
CID 46198197
1-(4-methoxyphenyl)-N,5-dimethyl-N-phenyltriazole-4-carboxamide
CID 16649276
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
[3-(trifluoromethyl)phenyl]methyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 50763843
(3,4-dimethylphenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116628415

Frequently Asked Questions

What is the IUPAC name of [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone (CID 1480016) is [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2nnn(-c3ccc(OC(F)(F)F)cc3)c2C=CN(C)C)cc1.
What is the InChIKey of [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is YIHJDZJJZCVALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-27(2)13-12-18-19(20(29)14-4-8-16(30-3)9-5-14)25-26-28(18)15-6-10-17(11-7-15)31-21(22,23)24/h4-13H,1-3H3.
What are the key properties of [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone?
[5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 432.40 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(dimethylamino)ethenyl]-1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 1480016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).