N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride

C21H26Cl2N6O — CID 120566098

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
SMILESCl.Cl.NCc1nc(-c2ccc(NC(=O)c3cccc(CN4CCCC4)c3)cc2)n[nH]1
InChIInChI=1S/C21H24N6O.2ClH/c22-13-19-24-20(26-25-19)16-6-8-18(9-7-16)23-21(28)17-5-3-4-15(12-17)14-27-10-1-2-11-27;;/h3-9,12H,1-2,10-11,13-14,22H2,(H,23,28)(H,24,25,26);2*1H
InChIKeyVAFJUGWRAFBGGK-UHFFFAOYSA-N
MW449.39 g/mol
LogP3.62
Rot. Bonds6

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride (PubChem CID 120566098) has the molecular formula C21H26Cl2N6O and a molecular weight of 449.39 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
PubChem CID120566098
Molecular FormulaC21H26Cl2N6O
Molecular Weight449.39 g/mol
Exact Mass448.15
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
SMILESCl.Cl.NCc1nc(-c2ccc(NC(=O)c3cccc(CN4CCCC4)c3)cc2)n[nH]1
InChIInChI=1S/C21H24N6O.2ClH/c22-13-19-24-20(26-25-19)16-6-8-18(9-7-16)23-21(28)17-5-3-4-15(12-17)14-27-10-1-2-11-27;;/h3-9,12H,1-2,10-11,13-14,22H2,(H,23,28)(H,24,25,26);2*1H
InChIKeyVAFJUGWRAFBGGK-UHFFFAOYSA-N
XLogP3.62
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851777
N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851819
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167946728
N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 167749307
N-(6-amino-3-pyridinyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119516230
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-benzylpiperidine-2-carboxamide
CID 120566843
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 120566235
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169122051
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 154851797
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167935335
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride (CID 120566098) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride is Cl.Cl.NCc1nc(-c2ccc(NC(=O)c3cccc(CN4CCCC4)c3)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride?
The InChIKey is VAFJUGWRAFBGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O.2ClH/c22-13-19-24-20(26-25-19)16-6-8-18(9-7-16)23-21(28)17-5-3-4-15(12-17)14-27-10-1-2-11-27;;/h3-9,12H,1-2,10-11,13-14,22H2,(H,23,28)(H,24,25,26);2*1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride has a molecular weight of 449.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride is sourced from PubChem (CID 120566098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).