N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride

C13H18ClF3N8O — CID 119603729

IUPACN-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCc1nc(C(=O)NC2CCCC2CN)nn1-c1n[nH]c(C(F)(F)F)n1.Cl
InChIInChI=1S/C13H17F3N8O.ClH/c1-6-18-9(10(25)19-8-4-2-3-7(8)5-17)23-24(6)12-20-11(21-22-12)13(14,15)16;/h7-8H,2-5,17H2,1H3,(H,19,25)(H,20,21,22);1H
InChIKeyVGGMBLQUXNRSFT-UHFFFAOYSA-N
MW394.79 g/mol
LogP0.99
Rot. Bonds4

About N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 119603729) has the molecular formula C13H18ClF3N8O and a molecular weight of 394.79 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride
PubChem CID119603729
Molecular FormulaC13H18ClF3N8O
Molecular Weight394.79 g/mol
Exact Mass394.12
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCc1nc(C(=O)NC2CCCC2CN)nn1-c1n[nH]c(C(F)(F)F)n1.Cl
InChIInChI=1S/C13H17F3N8O.ClH/c1-6-18-9(10(25)19-8-4-2-3-7(8)5-17)23-24(6)12-20-11(21-22-12)13(14,15)16;/h7-8H,2-5,17H2,1H3,(H,19,25)(H,20,21,22);1H
InChIKeyVGGMBLQUXNRSFT-UHFFFAOYSA-N
XLogP0.99
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119612506
N-[2-(aminomethyl)cyclopentyl]-1,3-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119600954
N-[2-(aminomethyl)cyclopentyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 119600640
N-[2-(aminomethyl)cyclopentyl]-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 137077502
N-[2-(aminomethyl)cyclohexyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
CID 119612281
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119610117
N-[2-(aminomethyl)cyclopentyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119600794
N-[2-(aminomethyl)cyclopentyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119600722
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
N-[2-(aminomethyl)cyclopentyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 119600626
N-[2-(aminomethyl)cyclopentyl]-6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 119602769
5-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 166377448

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride (CID 119603729) is N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride is Cc1nc(C(=O)NC2CCCC2CN)nn1-c1n[nH]c(C(F)(F)F)n1.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride?
The InChIKey is VGGMBLQUXNRSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N8O.ClH/c1-6-18-9(10(25)19-8-4-2-3-7(8)5-17)23-24(6)12-20-11(21-22-12)13(14,15)16;/h7-8H,2-5,17H2,1H3,(H,19,25)(H,20,21,22);1H.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 394.79 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119603729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).