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

C14H15F4N5O — CID 119507058

IUPACN-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
SMILESCCNCCNC(=O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C14H15F4N5O/c1-2-19-6-7-20-13(24)11-12(14(16,17)18)23(22-21-11)10-5-3-4-9(15)8-10/h3-5,8,19H,2,6-7H2,1H3,(H,20,24)
InChIKeyGSAPDQLIXNNCSC-UHFFFAOYSA-N
MW345.30 g/mol
LogP1.76
Rot. Bonds6

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

N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 119507058) has the molecular formula C14H15F4N5O and a molecular weight of 345.30 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID119507058
Molecular FormulaC14H15F4N5O
Molecular Weight345.30 g/mol
Exact Mass345.12
IUPAC NameN-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
SMILESCCNCCNC(=O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F
InChIInChI=1S/C14H15F4N5O/c1-2-19-6-7-20-13(24)11-12(14(16,17)18)23(22-21-11)10-5-3-4-9(15)8-10/h3-5,8,19H,2,6-7H2,1H3,(H,20,24)
InChIKeyGSAPDQLIXNNCSC-UHFFFAOYSA-N
XLogP1.76
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 51.76
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

1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 119502155
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
2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56586239
[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124693894
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
(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
N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 119506773
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide (CID 119507058) is N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide is CCNCCNC(=O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F.
What is the InChIKey of N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is GSAPDQLIXNNCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N5O/c1-2-19-6-7-20-13(24)11-12(14(16,17)18)23(22-21-11)10-5-3-4-9(15)8-10/h3-5,8,19H,2,6-7H2,1H3,(H,20,24).
What are the key properties of N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide?
N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 345.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 119507058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).