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

C17H23ClFN5O — CID 119610471

IUPACN-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C17H22FN5O.ClH/c18-14-6-3-4-12(8-14)10-23-11-16(21-22-23)17(24)20-15-7-2-1-5-13(15)9-19;/h3-4,6,8,11,13,15H,1-2,5,7,9-10,19H2,(H,20,24);1H
InChIKeyBJSQJQFJDQXOPO-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.13
Rot. Bonds5

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

N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride (PubChem CID 119610471) has the molecular formula C17H23ClFN5O and a molecular weight of 367.86 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
PubChem CID119610471
Molecular FormulaC17H23ClFN5O
Molecular Weight367.86 g/mol
Exact Mass367.16
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1cn(Cc2cccc(F)c2)nn1
InChIInChI=1S/C17H22FN5O.ClH/c18-14-6-3-4-12(8-14)10-23-11-16(21-22-23)17(24)20-15-7-2-1-5-13(15)9-19;/h3-4,6,8,11,13,15H,1-2,5,7,9-10,19H2,(H,20,24);1H
InChIKeyBJSQJQFJDQXOPO-UHFFFAOYSA-N
XLogP2.13
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-1-(pyridin-2-ylmethyl)triazole-4-carboxamide;dihydrochloride
CID 119604139
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
1-benzyl-N-(2-tert-butylcyclohexyl)triazole-4-carboxamide
CID 43060445
1-[(3-fluorophenyl)methyl]-N-(2-methylpiperidin-4-yl)triazole-4-carboxamide;hydrochloride
CID 120601585
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide;dihydrochloride
CID 119611971
1-[(3-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 120944677
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 119611972
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-[(3-fluorophenyl)methyl]triazol-4-yl]methanone;hydrochloride
CID 120745092
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721
2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545226
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
N-[2-(aminomethyl)cyclopentyl]-4-(3-fluorophenyl)-3-methylbutanamide
CID 119604718

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride (CID 119610471) is N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)c1cn(Cc2cccc(F)c2)nn1.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
The InChIKey is BJSQJQFJDQXOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O.ClH/c18-14-6-3-4-12(8-14)10-23-11-16(21-22-23)17(24)20-15-7-2-1-5-13(15)9-19;/h3-4,6,8,11,13,15H,1-2,5,7,9-10,19H2,(H,20,24);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride has a molecular weight of 367.86 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119610471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).