N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

C17H24ClN5O — CID 171712805

IUPACN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCc1nc(CCNC(=O)c2ccccc2CC2CCNC2)n[nH]1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-12-20-16(22-21-12)7-9-19-17(23)15-5-3-2-4-14(15)10-13-6-8-18-11-13;/h2-5,13,18H,6-11H2,1H3,(H,19,23)(H,20,21,22);1H
InChIKeyXZIQKCNISYBPCV-UHFFFAOYSA-N
MW349.87 g/mol
LogP1.66
Rot. Bonds6

About N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (PubChem CID 171712805) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
PubChem CID171712805
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC NameN-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCc1nc(CCNC(=O)c2ccccc2CC2CCNC2)n[nH]1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-12-20-16(22-21-12)7-9-19-17(23)15-5-3-2-4-14(15)10-13-6-8-18-11-13;/h2-5,13,18H,6-11H2,1H3,(H,19,23)(H,20,21,22);1H
InChIKeyXZIQKCNISYBPCV-UHFFFAOYSA-N
XLogP1.66
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171711983
2-(pyrrolidin-3-ylmethyl)-N-[(4-sulfamoylphenyl)methyl]benzamide;hydrochloride
CID 171709257
1-hydroxy-N-(2-pyrrolidin-3-ylethyl)naphthalene-2-carboxamide
CID 63622131
2-amino-4-fluoro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 136573388
2,6-dimethyl-N-(2-pyrrolidin-3-ylethyl)pyridine-3-carboxamide;dihydrochloride
CID 119537084
N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171708530
N-(2-pyrrolidin-3-ylethyl)-2-(1,2,4-triazol-1-ylmethyl)benzamide;hydrochloride
CID 119537563
2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride
CID 171711219
5-methyl-N-(pyrrolidin-3-ylmethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80564288
4-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-6-piperidin-3-ylpyran-3-carboxamide
CID 169412165
2-iodo-3-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534818
N-[(2,5-difluorophenyl)methyl]-2-(piperidin-4-ylmethyl)benzamide
CID 166209181

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (CID 171712805) is N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is Cc1nc(CCNC(=O)c2ccccc2CC2CCNC2)n[nH]1.Cl.
What is the InChIKey of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The InChIKey is XZIQKCNISYBPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.ClH/c1-12-20-16(22-21-12)7-9-19-17(23)15-5-3-2-4-14(15)10-13-6-8-18-11-13;/h2-5,13,18H,6-11H2,1H3,(H,19,23)(H,20,21,22);1H.
What are the key properties of N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride has a molecular weight of 349.87 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 171712805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).