4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride

C13H19Cl2N5O — CID 119855022

IUPAC4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
SMILESCCn1cnnc1CNC(=O)c1ccc(CN)cc1.Cl.Cl
InChIInChI=1S/C13H17N5O.2ClH/c1-2-18-9-16-17-12(18)8-15-13(19)11-5-3-10(7-14)4-6-11;;/h3-6,9H,2,7-8,14H2,1H3,(H,15,19);2*1H
InChIKeyHSLDNNCTEFVVQM-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.53
Rot. Bonds5

About 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride

4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride (PubChem CID 119855022) has the molecular formula C13H19Cl2N5O and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
PubChem CID119855022
Molecular FormulaC13H19Cl2N5O
Molecular Weight332.24 g/mol
Exact Mass331.10
IUPAC Name4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
SMILESCCn1cnnc1CNC(=O)c1ccc(CN)cc1.Cl.Cl
InChIInChI=1S/C13H17N5O.2ClH/c1-2-18-9-16-17-12(18)8-15-13(19)11-5-3-10(7-14)4-6-11;;/h3-6,9H,2,7-8,14H2,1H3,(H,15,19);2*1H
InChIKeyHSLDNNCTEFVVQM-UHFFFAOYSA-N
XLogP1.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
CID 103813824
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methoxybenzamide
CID 106301571
3-amino-5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301578
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide
CID 106301555
3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301599
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
CID 114170961
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylpropanamide
CID 103813792
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
6-(ethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
CID 106304155

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride (CID 119855022) is 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride is CCn1cnnc1CNC(=O)c1ccc(CN)cc1.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride?
The InChIKey is HSLDNNCTEFVVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O.2ClH/c1-2-18-9-16-17-12(18)8-15-13(19)11-5-3-10(7-14)4-6-11;;/h3-6,9H,2,7-8,14H2,1H3,(H,15,19);2*1H.
What are the key properties of 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride?
4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride has a molecular weight of 332.24 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride is sourced from PubChem (CID 119855022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).