2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

C20H22ClN5O2 — CID 70726561

IUPAC2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H22ClN5O2/c1-24(2)13-12-22-18(27)14-25-19(15-6-4-3-5-7-15)23-26(20(25)28)17-10-8-16(21)9-11-17/h3-11H,12-14H2,1-2H3,(H,22,27)
InChIKeyNIVRSJOVXVYAKY-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.03
Rot. Bonds7

About 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 70726561) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID70726561
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCNC(=O)Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H22ClN5O2/c1-24(2)13-12-22-18(27)14-25-19(15-6-4-3-5-7-15)23-26(20(25)28)17-10-8-16(21)9-11-17/h3-11H,12-14H2,1-2H3,(H,22,27)
InChIKeyNIVRSJOVXVYAKY-UHFFFAOYSA-N
XLogP2.03
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 70726561) is 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is NIVRSJOVXVYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-24(2)13-12-22-18(27)14-25-19(15-6-4-3-5-7-15)23-26(20(25)28)17-10-8-16(21)9-11-17/h3-11H,12-14H2,1-2H3,(H,22,27).
What are the key properties of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 399.88 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 70726561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).