N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride

C14H19ClFN5O — CID 119506466

IUPACN-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
SMILESCCNCCNC(=O)c1cn(Cc2cccc(F)c2)nn1.Cl
InChIInChI=1S/C14H18FN5O.ClH/c1-2-16-6-7-17-14(21)13-10-20(19-18-13)9-11-4-3-5-12(15)8-11;/h3-5,8,10,16H,2,6-7,9H2,1H3,(H,17,21);1H
InChIKeyXWAWAWLKKPSIGY-UHFFFAOYSA-N
MW327.79 g/mol
LogP1.23
Rot. Bonds7

About N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride

N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119506466) has the molecular formula C14H19ClFN5O and a molecular weight of 327.79 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
PubChem CID119506466
Molecular FormulaC14H19ClFN5O
Molecular Weight327.79 g/mol
Exact Mass327.13
IUPAC NameN-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
SMILESCCNCCNC(=O)c1cn(Cc2cccc(F)c2)nn1.Cl
InChIInChI=1S/C14H18FN5O.ClH/c1-2-16-6-7-17-14(21)13-10-20(19-18-13)9-11-4-3-5-12(15)8-11;/h3-5,8,10,16H,2,6-7,9H2,1H3,(H,17,21);1H
InChIKeyXWAWAWLKKPSIGY-UHFFFAOYSA-N
XLogP1.23
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 51.23
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-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181
(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
CID 120615410
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 164643101
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119610471
N-[2-(ethylamino)ethyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119506900

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride (CID 119506466) is N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride is CCNCCNC(=O)c1cn(Cc2cccc(F)c2)nn1.Cl.
What is the InChIKey of N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is XWAWAWLKKPSIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O.ClH/c1-2-16-6-7-17-14(21)13-10-20(19-18-13)9-11-4-3-5-12(15)8-11;/h3-5,8,10,16H,2,6-7,9H2,1H3,(H,17,21);1H.
What are the key properties of N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 327.79 g/mol, XLogP of 1.23, 7 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)methyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119506466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).