N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide

C15H15ClF3N5O3 — CID 47782084

IUPACN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
SMILESCN(C)C(=O)Cn1cc(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)nn1
InChIInChI=1S/C15H15ClF3N5O3/c1-23(2)13(25)7-24-6-11(21-22-24)14(26)20-10-5-9(16)3-4-12(10)27-8-15(17,18)19/h3-6H,7-8H2,1-2H3,(H,20,26)
InChIKeyIDAZDUUHAPUGSQ-UHFFFAOYSA-N
MW405.76 g/mol
LogP2.21
Rot. Bonds6

About N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 47782084) has the molecular formula C15H15ClF3N5O3 and a molecular weight of 405.76 g/mol. Its IUPAC name is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID47782084
Molecular FormulaC15H15ClF3N5O3
Molecular Weight405.76 g/mol
Exact Mass405.08
IUPAC NameN-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide
SMILESCN(C)C(=O)Cn1cc(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)nn1
InChIInChI=1S/C15H15ClF3N5O3/c1-23(2)13(25)7-24-6-11(21-22-24)14(26)20-10-5-9(16)3-4-12(10)27-8-15(17,18)19/h3-6H,7-8H2,1-2H3,(H,20,26)
InChIKeyIDAZDUUHAPUGSQ-UHFFFAOYSA-N
XLogP2.21
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55759004
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-difluorobenzamide
CID 134027237
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-fluorobenzamide
CID 30473788
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-iodobenzamide
CID 55520956
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]furan-3-carboxamide
CID 37175499
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(1,3-dithiolan-2-yl)benzamide
CID 30473938
5-chloro-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55521609
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2,3-dimethoxybenzamide
CID 134027238
2-(4-chlorophenoxy)-N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 134027239
1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide
CID 31858779

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide (CID 47782084) is N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide is CN(C)C(=O)Cn1cc(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)nn1.
What is the InChIKey of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is IDAZDUUHAPUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N5O3/c1-23(2)13(25)7-24-6-11(21-22-24)14(26)20-10-5-9(16)3-4-12(10)27-8-15(17,18)19/h3-6H,7-8H2,1-2H3,(H,20,26).
What are the key properties of N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide?
N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 405.76 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 47782084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).