N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride

C17H22Cl3N5O — CID 119612506

IUPACN-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCc1nc(C(=O)NC2CCCCC2CN)nn1-c1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C17H21Cl2N5O.ClH/c1-10-21-16(17(25)22-14-8-3-2-5-11(14)9-20)23-24(10)15-12(18)6-4-7-13(15)19;/h4,6-7,11,14H,2-3,5,8-9,20H2,1H3,(H,22,25);1H
InChIKeyCDZVXXNNIRZNIE-UHFFFAOYSA-N
MW418.76 g/mol
LogP3.55
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 119612506) has the molecular formula C17H22Cl3N5O and a molecular weight of 418.76 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride
PubChem CID119612506
Molecular FormulaC17H22Cl3N5O
Molecular Weight418.76 g/mol
Exact Mass417.09
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCc1nc(C(=O)NC2CCCCC2CN)nn1-c1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C17H21Cl2N5O.ClH/c1-10-21-16(17(25)22-14-8-3-2-5-11(14)9-20)23-24(10)15-12(18)6-4-7-13(15)19;/h4,6-7,11,14H,2-3,5,8-9,20H2,1H3,(H,22,25);1H
InChIKeyCDZVXXNNIRZNIE-UHFFFAOYSA-N
XLogP3.55
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 119525130
N-(2-aminoethyl)-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 119385538
N-[2-(aminomethyl)cyclohexyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
CID 119612281
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
N-[2-(aminomethyl)cyclohexyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119610418
N-[(1R,2S)-2-(aminomethyl)cyclopentyl]-6-methylpyridine-2-carboxamide
CID 139013357
N-[2-(aminomethyl)cyclohexyl]-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide;hydrochloride
CID 120615887
1-(2,6-dichlorophenyl)-5-methyl-N-[2-(methylamino)ethyl]-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119504346
N-[2-(aminomethyl)cyclohexyl]-2-methylbenzamide;hydrochloride
CID 119609179
[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493814
N-[2-(aminomethyl)cyclohexyl]-2-iodo-3-methylbenzamide;hydrochloride
CID 119610198
N-[2-(aminomethyl)cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride
CID 119610682

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride (CID 119612506) is N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride is Cc1nc(C(=O)NC2CCCCC2CN)nn1-c1c(Cl)cccc1Cl.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride?
The InChIKey is CDZVXXNNIRZNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O.ClH/c1-10-21-16(17(25)22-14-8-3-2-5-11(14)9-20)23-24(10)15-12(18)6-4-7-13(15)19;/h4,6-7,11,14H,2-3,5,8-9,20H2,1H3,(H,22,25);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 418.76 g/mol, XLogP of 3.55, 4 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-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).