2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

C21H20Cl2N4O5 — CID 22267462

IUPAC2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESO=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)n(CC(O)CO)c2=O)ccc1Cl
InChIInChI=1S/C21H20Cl2N4O5/c22-17-4-2-1-3-13(17)7-8-24-20(31)16-9-14(5-6-18(16)23)27-21(32)26(11-15(29)12-28)19(30)10-25-27/h1-6,9-10,15,28-29H,7-8,11-12H2,(H,24,31)
InChIKeyQHIPTZJFXGVMQR-UHFFFAOYSA-N
MW479.32 g/mol
LogP1.03
Rot. Bonds8

About 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide

2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (PubChem CID 22267462) has the molecular formula C21H20Cl2N4O5 and a molecular weight of 479.32 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
PubChem CID22267462
Molecular FormulaC21H20Cl2N4O5
Molecular Weight479.32 g/mol
Exact Mass478.08
IUPAC Name2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
SMILESO=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)n(CC(O)CO)c2=O)ccc1Cl
InChIInChI=1S/C21H20Cl2N4O5/c22-17-4-2-1-3-13(17)7-8-24-20(31)16-9-14(5-6-18(16)23)27-21(32)26(11-15(29)12-28)19(30)10-25-27/h1-6,9-10,15,28-29H,7-8,11-12H2,(H,24,31)
InChIKeyQHIPTZJFXGVMQR-UHFFFAOYSA-N
XLogP1.03
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[2-[4-chloro-3-[2-(2-chlorophenyl)ethylcarbamoyl]phenyl]-3,5-dioxo-1,2,4-triazin-4-yl]acetate
CID 23405834
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-[(2S)-2-hydroxy-2-(methylideneamino)-2-phenylethyl]-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 163896916
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267537
5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]-2-methylbenzamide
CID 10095098
2-chloro-N-[(1-hydroxycyclopentyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405822
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-morpholin-4-ylpropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 23405809
2-chloro-N-[(2-hydroxycycloheptyl)methyl]-5-[4-(2-hydroxy-3-methoxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267467
2-chloro-N-[cyclooctyl(hydroxy)methyl]-5-[4-(2-hydroxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267530
5-chloro-N-[2-(2-chlorophenyl)ethyl]-2-(3,5-dioxo-1,2,4-triazin-2-yl)pyridine-4-carboxamide
CID 21093869
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-(2-formamidoethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 22267540
2-chloro-N-[(1-hydroxycycloheptyl)methyl]-5-[4-(2-methoxyethyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide
CID 11744510
2-chloro-5-[3,5-dioxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazin-2-yl]-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 22267535

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide (CID 22267462) is 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)n(CC(O)CO)c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
The InChIKey is QHIPTZJFXGVMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O5/c22-17-4-2-1-3-13(17)7-8-24-20(31)16-9-14(5-6-18(16)23)27-21(32)26(11-15(29)12-28)19(30)10-25-27/h1-6,9-10,15,28-29H,7-8,11-12H2,(H,24,31).
What are the key properties of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide?
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide has a molecular weight of 479.32 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-[4-(2,3-dihydroxypropyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzamide is sourced from PubChem (CID 22267462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).