1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide

C13H13F4N5O — CID 119502155

IUPAC1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESCNCCNC(=O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C13H13F4N5O/c1-18-5-6-19-12(23)10-11(13(15,16)17)22(21-20-10)9-4-2-3-8(14)7-9/h2-4,7,18H,5-6H2,1H3,(H,19,23)
InChIKeyCNJJDJMAHCXQAF-UHFFFAOYSA-N
MW331.27 g/mol
LogP1.37
Rot. Bonds5

About 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide

1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 119502155) has the molecular formula C13H13F4N5O and a molecular weight of 331.27 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID119502155
Molecular FormulaC13H13F4N5O
Molecular Weight331.27 g/mol
Exact Mass331.11
IUPAC Name1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESCNCCNC(=O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C13H13F4N5O/c1-18-5-6-19-12(23)10-11(13(15,16)17)22(21-20-10)9-4-2-3-8(14)7-9/h2-4,7,18H,5-6H2,1H3,(H,19,23)
InChIKeyCNJJDJMAHCXQAF-UHFFFAOYSA-N
XLogP1.37
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119507058
N-(2-amino-2-methylpropyl)-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119628217
1-(3-fluorophenyl)-5-(trifluoromethyl)-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]triazole-4-carboxamide
CID 167753075
1-(3-fluorophenyl)-N-methyl-N-pyrrolidin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide
CID 119552344
[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124693894
N-[2-(methylamino)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 119504361
2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56586239
(3-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 119379500
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
methyl 3-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 57337677
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide (CID 119502155) is 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide is CNCCNC(=O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F.
What is the InChIKey of 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is CNJJDJMAHCXQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N5O/c1-18-5-6-19-12(23)10-11(13(15,16)17)22(21-20-10)9-4-2-3-8(14)7-9/h2-4,7,18H,5-6H2,1H3,(H,19,23).
What are the key properties of 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide?
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 331.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 119502155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).