N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C20H16F3N5O3 — CID 55725083

IUPACN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)c2C)c1
InChIInChI=1S/C20H16F3N5O3/c1-12-18(26-27-28(12)15-4-3-5-16(9-15)30-2)19(29)25-14-6-7-17(13(8-14)10-24)31-11-20(21,22)23/h3-9H,11H2,1-2H3,(H,25,29)
InChIKeyCBRBKNUCLKRYQI-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.65
Rot. Bonds6

About N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55725083) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55725083
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)c2C)c1
InChIInChI=1S/C20H16F3N5O3/c1-12-18(26-27-28(12)15-4-3-5-16(9-15)30-2)19(29)25-14-6-7-17(13(8-14)10-24)31-11-20(21,22)23/h3-9H,11H2,1-2H3,(H,25,29)
InChIKeyCBRBKNUCLKRYQI-UHFFFAOYSA-N
XLogP3.65
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
ethyl 4-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649100
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-6-methoxy-2-methylquinoline-3-carboxamide
CID 46467441
N-[3-chloro-4-[2-(diethylamino)-2-oxoethoxy]phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 38034009
tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate
CID 55654521
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326
N-(4-ethoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 7184521

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55725083) is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)Nc3ccc(OCC(F)(F)F)c(C#N)c3)c2C)c1.
What is the InChIKey of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is CBRBKNUCLKRYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-12-18(26-27-28(12)15-4-3-5-16(9-15)30-2)19(29)25-14-6-7-17(13(8-14)10-24)31-11-20(21,22)23/h3-9H,11H2,1-2H3,(H,25,29).
What are the key properties of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55725083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).