N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride

C13H17ClFN5O — CID 119406415

IUPACN-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C13H16FN5O.ClH/c14-11-4-1-3-10(7-11)8-19-9-12(17-18-19)13(20)16-6-2-5-15;/h1,3-4,7,9H,2,5-6,8,15H2,(H,16,20);1H
InChIKeySGDUTWBPQNYAMF-UHFFFAOYSA-N
MW313.76 g/mol
LogP0.97
Rot. Bonds6

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

N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119406415) has the molecular formula C13H17ClFN5O and a molecular weight of 313.76 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
PubChem CID119406415
Molecular FormulaC13H17ClFN5O
Molecular Weight313.76 g/mol
Exact Mass313.11
IUPAC NameN-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
SMILESCl.NCCCNC(=O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C13H16FN5O.ClH/c14-11-4-1-3-10(7-11)8-19-9-12(17-18-19)13(20)16-6-2-5-15;/h1,3-4,7,9H,2,5-6,8,15H2,(H,16,20);1H
InChIKeySGDUTWBPQNYAMF-UHFFFAOYSA-N
XLogP0.97
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 50.97
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)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119610471
N-(3-aminopropyl)-2-(3-fluorophenyl)acetamide
CID 24690236
N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 119654212
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
CID 120615410
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride (CID 119406415) is N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride is Cl.NCCCNC(=O)c1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is SGDUTWBPQNYAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O.ClH/c14-11-4-1-3-10(7-11)8-19-9-12(17-18-19)13(20)16-6-2-5-15;/h1,3-4,7,9H,2,5-6,8,15H2,(H,16,20);1H.
What are the key properties of N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 313.76 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119406415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).