N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride

C16H23ClFN5O — CID 119654212

IUPACN-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1cn(Cc2cccc(F)c2)nn1.Cl
InChIInChI=1S/C16H22FN5O.ClH/c1-16(2,10-18)11-21(3)15(23)14-9-22(20-19-14)8-12-5-4-6-13(17)7-12;/h4-7,9H,8,10-11,18H2,1-3H3;1H
InChIKeyFIHQMCVMERHODZ-UHFFFAOYSA-N
MW355.85 g/mol
LogP1.94
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride (PubChem CID 119654212) has the molecular formula C16H23ClFN5O and a molecular weight of 355.85 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride
PubChem CID119654212
Molecular FormulaC16H23ClFN5O
Molecular Weight355.85 g/mol
Exact Mass355.16
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)c1cn(Cc2cccc(F)c2)nn1.Cl
InChIInChI=1S/C16H22FN5O.ClH/c1-16(2,10-18)11-21(3)15(23)14-9-22(20-19-14)8-12-5-4-6-13(17)7-12;/h4-7,9H,8,10-11,18H2,1-3H3;1H
InChIKeyFIHQMCVMERHODZ-UHFFFAOYSA-N
XLogP1.94
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181
1-[(3-fluorophenyl)methyl]-N-methyl-N-[(1S,2R)-2-methylsulfanylcyclopentyl]triazole-4-carboxamide
CID 97060940
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 119653449
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721
1-[(3-fluorophenyl)methyl]-N-propan-2-yl-N-pyridin-3-yltriazole-4-carboxamide
CID 75379898
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119610471
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120745092
1-[(3-fluorophenyl)methyl]-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119531085
1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(2-phenylethyl)triazole-4-carboxamide
CID 56885967
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 1-benzyltriazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride (CID 119654212) is N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride is CN(CC(C)(C)CN)C(=O)c1cn(Cc2cccc(F)c2)nn1.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride?
The InChIKey is FIHQMCVMERHODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O.ClH/c1-16(2,10-18)11-21(3)15(23)14-9-22(20-19-14)8-12-5-4-6-13(17)7-12;/h4-7,9H,8,10-11,18H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride has a molecular weight of 355.85 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-1-[(3-fluorophenyl)methyl]-N-methyltriazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119654212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).