2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide

C20H17Cl3N4O2 — CID 58011897

IUPAC2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H17Cl3N4O2/c21-14-3-1-12(2-4-14)19-25-26(20(29)27(19)16-6-7-16)11-18(28)24-10-13-9-15(22)5-8-17(13)23/h1-5,8-9,16H,6-7,10-11H2,(H,24,28)
InChIKeyHHNRUINHXPEUOG-UHFFFAOYSA-N
MW451.74 g/mol
LogP4.32
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide

2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide (PubChem CID 58011897) has the molecular formula C20H17Cl3N4O2 and a molecular weight of 451.74 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
PubChem CID58011897
Molecular FormulaC20H17Cl3N4O2
Molecular Weight451.74 g/mol
Exact Mass450.04
IUPAC Name2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H17Cl3N4O2/c21-14-3-1-12(2-4-14)19-25-26(20(29)27(19)16-6-7-16)11-18(28)24-10-13-9-15(22)5-8-17(13)23/h1-5,8-9,16H,6-7,10-11H2,(H,24,28)
InChIKeyHHNRUINHXPEUOG-UHFFFAOYSA-N
XLogP4.32
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.74
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 150352344
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(8-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 152015494
N-[(1S)-1-(3-chloro-4-methylphenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 153585528
N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 153585591
N-[(1S)-1-(4-chloro-2-methylphenyl)ethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 153585610
2-[3-(2-chlorophenyl)-4-ethyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
CID 988918
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 162653764
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(6-methyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 162671011
N-[2-(carbamoylamino)-2-(2-chlorophenyl)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 56848555
N-[(4-chlorophenyl)-cyclopropylmethyl]-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 133916051
N-[(2-Chlorophenyl)methyl]-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-2-YL}acetamide
CID 36282718
N-[(4-Chlorophenyl)methyl]-2-{3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-2-YL}acetamide
CID 41793705

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide (CID 58011897) is 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)NCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The InChIKey is HHNRUINHXPEUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O2/c21-14-3-1-12(2-4-14)19-25-26(20(29)27(19)16-6-7-16)11-18(28)24-10-13-9-15(22)5-8-17(13)23/h1-5,8-9,16H,6-7,10-11H2,(H,24,28).
What are the key properties of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide has a molecular weight of 451.74 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 58011897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).