N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride

C13H14ClF4N5O — CID 119407882

IUPACN-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C13H13F4N5O.ClH/c14-8-4-1-2-5-9(8)22-11(13(15,16)17)10(20-21-22)12(23)19-7-3-6-18;/h1-2,4-5H,3,6-7,18H2,(H,19,23);1H
InChIKeyITTMLPAUCJFXSL-UHFFFAOYSA-N
MW367.73 g/mol
LogP1.93
Rot. Bonds5

About N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride

N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119407882) has the molecular formula C13H14ClF4N5O and a molecular weight of 367.73 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
PubChem CID119407882
Molecular FormulaC13H14ClF4N5O
Molecular Weight367.73 g/mol
Exact Mass367.08
IUPAC NameN-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F
InChIInChI=1S/C13H13F4N5O.ClH/c14-8-4-1-2-5-9(8)22-11(13(15,16)17)10(20-21-22)12(23)19-7-3-6-18;/h1-2,4-5H,3,6-7,18H2,(H,19,23);1H
InChIKeyITTMLPAUCJFXSL-UHFFFAOYSA-N
XLogP1.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.73
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-amino-2-methylpropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119629360
1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119448075
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249216
3-[[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119227868
1-(2-fluorophenyl)-N-(2-methylpiperidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 120573418
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541373
[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561897
1-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166084
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 120819897
1,6-diazaspiro[3.3]heptan-1-yl-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 166297039
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 119502155
N-(2-amino-1-cyclopropylethyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119617660

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride (CID 119407882) is N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride is Cl.NCCCNC(=O)c1nnn(-c2ccccc2F)c1C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is ITTMLPAUCJFXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N5O.ClH/c14-8-4-1-2-5-9(8)22-11(13(15,16)17)10(20-21-22)12(23)19-7-3-6-18;/h1-2,4-5H,3,6-7,18H2,(H,19,23);1H.
What are the key properties of N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride?
N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 367.73 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-(2-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119407882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).