3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

C22H20ClN5O — CID 53196890

IUPAC3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2ccn3c(-c4ccc(Cl)cc4)nnc3c2)cc1
InChIInChI=1S/C22H20ClN5O/c1-27(2)19-9-3-15(4-10-19)14-24-22(29)17-11-12-28-20(13-17)25-26-21(28)16-5-7-18(23)8-6-16/h3-13H,14H2,1-2H3,(H,24,29)
InChIKeyQTXOEKHAMXSECY-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.05
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide (PubChem CID 53196890) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
PubChem CID53196890
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2ccn3c(-c4ccc(Cl)cc4)nnc3c2)cc1
InChIInChI=1S/C22H20ClN5O/c1-27(2)19-9-3-15(4-10-19)14-24-22(29)17-11-12-28-20(13-17)25-26-21(28)16-5-7-18(23)8-6-16/h3-13H,14H2,1-2H3,(H,24,29)
InChIKeyQTXOEKHAMXSECY-UHFFFAOYSA-N
XLogP4.05
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
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CID 95112953
3-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 53197148
N-[(4-chlorophenyl)methyl]-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109170914
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
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CID 38949051
3-[3,5-bis(trifluoromethyl)phenyl]-N-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134798531
3-bromo-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzamide
CID 103706462
1-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]cyclopropane-1-carboxamide
CID 3853433
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 37216605
3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53008870
3-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide (CID 53196890) is 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide is CN(C)c1ccc(CNC(=O)c2ccn3c(-c4ccc(Cl)cc4)nnc3c2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?
The InChIKey is QTXOEKHAMXSECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-27(2)19-9-3-15(4-10-19)14-24-22(29)17-11-12-28-20(13-17)25-26-21(28)16-5-7-18(23)8-6-16/h3-13H,14H2,1-2H3,(H,24,29).
What are the key properties of 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide?
3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[4-(dimethylamino)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide is sourced from PubChem (CID 53196890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).