4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide

C21H31N5O2 — CID 55858210

IUPAC4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
SMILESCCN(CC)Cc1ccc(C(=O)NCCCn2nc3n(c2=O)CCCC3)cc1
InChIInChI=1S/C21H31N5O2/c1-3-24(4-2)16-17-9-11-18(12-10-17)20(27)22-13-7-15-26-21(28)25-14-6-5-8-19(25)23-26/h9-12H,3-8,13-16H2,1-2H3,(H,22,27)
InChIKeyARUZEJYDBICVNY-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.04
Rot. Bonds9

About 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide

4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide (PubChem CID 55858210) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
PubChem CID55858210
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
SMILESCCN(CC)Cc1ccc(C(=O)NCCCn2nc3n(c2=O)CCCC3)cc1
InChIInChI=1S/C21H31N5O2/c1-3-24(4-2)16-17-9-11-18(12-10-17)20(27)22-13-7-15-26-21(28)25-14-6-5-8-19(25)23-26/h9-12H,3-8,13-16H2,1-2H3,(H,22,27)
InChIKeyARUZEJYDBICVNY-UHFFFAOYSA-N
XLogP2.04
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxopyrrolidin-1-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55766617
4-[4-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenoxy]benzamide
CID 56548941
3-(methanesulfonamido)-4-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55858336
4-(1,3-oxazol-5-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide
CID 55912809
4-[[[ethylamino-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874411
N-[2-oxo-2-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylamino]ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 95180134
2-(4-bromobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935776
2-[3-(propylamino)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155537
3-(4-methoxyphenyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]propanamide
CID 55766711
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-1H-indole-2-carboxamide
CID 47068182
2-[4-(methylamino)butyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936827
2,6-dimethyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]quinoline-3-carboxamide
CID 55867665

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?
The IUPAC name of 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide (CID 55858210) is 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide.
What is the SMILES notation for 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?
The canonical SMILES for 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide is CCN(CC)Cc1ccc(C(=O)NCCCn2nc3n(c2=O)CCCC3)cc1.
What is the InChIKey of 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?
The InChIKey is ARUZEJYDBICVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-3-24(4-2)16-17-9-11-18(12-10-17)20(27)22-13-7-15-26-21(28)25-14-6-5-8-19(25)23-26/h9-12H,3-8,13-16H2,1-2H3,(H,22,27).
What are the key properties of 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide?
4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide has a molecular weight of 385.51 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]benzamide is sourced from PubChem (CID 55858210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).