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

C18H14Cl2N4O3 — CID 10126799

IUPAC2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESO=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C18H14Cl2N4O3/c19-14-4-2-1-3-11(14)7-8-21-17(26)13-9-12(5-6-15(13)20)24-18(27)23-16(25)10-22-24/h1-6,9-10H,7-8H2,(H,21,26)(H,23,25,27)
InChIKeyKTRDEDJKFRJUOH-UHFFFAOYSA-N
MW405.24 g/mol
LogP2.20
Rot. Bonds5

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

2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide (PubChem CID 10126799) has the molecular formula C18H14Cl2N4O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
PubChem CID10126799
Molecular FormulaC18H14Cl2N4O3
Molecular Weight405.24 g/mol
Exact Mass404.04
IUPAC Name2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide
SMILESO=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIInChI=1S/C18H14Cl2N4O3/c19-14-4-2-1-3-11(14)7-8-21-17(26)13-9-12(5-6-15(13)20)24-18(27)23-16(25)10-22-24/h1-6,9-10H,7-8H2,(H,21,26)(H,23,25,27)
InChIKeyKTRDEDJKFRJUOH-UHFFFAOYSA-N
XLogP2.20
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-((1-hydroxycycloheptyl)methyl)benzamide
CID 11625340
2-chloro-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-phenethylbenzamide
CID 21093784
2-chloro-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-(2-ethylhexyl)benzamide
CID 21093905
N-Adamantan-1-ylmethyl-2-chloro-5-(3,5-dioxo-4,5-dihydro-3H-[1,2,4]triazin-2-yl)-benzamide
CID 22341299
2-chloro-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-((1-hydroxycyclohexyl)methyl)benzamide
CID 45273093
2-chloro-N-((1-hydroxycycloheptyl)methyl)-5-(4-isobutyl-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)benzamide
CID 54586397
2-chloro-5-(4-ethyl-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-((1-hydroxycycloheptyl)methyl)benzamide
CID 54584488
2-chloro-N-((1-hydroxycycloheptyl)methyl)-5-(4-methyl-3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)benzamide
CID 54585434
2-chloro-N-(cyclohexylmethyl)-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)benzamide
CID 21093792
2-chloro-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-(2-ethylbutyl)benzamide
CID 21093813
2-chloro-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-hexylbenzamide
CID 21093814
2-chloro-5-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)-N-pentylbenzamide
CID 21093816

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide (CID 10126799) is 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide is O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
The InChIKey is KTRDEDJKFRJUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c19-14-4-2-1-3-11(14)7-8-21-17(26)13-9-12(5-6-15(13)20)24-18(27)23-16(25)10-22-24/h1-6,9-10H,7-8H2,(H,21,26)(H,23,25,27).
What are the key properties of 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide?
2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide has a molecular weight of 405.24 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-chlorophenyl)ethyl]-5-(3,5-dioxo-1,2,4-triazin-2-yl)benzamide is sourced from PubChem (CID 10126799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).