N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide

C20H17ClFN5O4 — CID 16898187

IUPACN-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN5O4/c1-31-16-7-2-12(21)10-15(16)23-17(28)11-27-19(30)18(29)26-9-8-25(20(26)24-27)14-5-3-13(22)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,23,28)
InChIKeyZAABFWPXAREZDC-UHFFFAOYSA-N
MW445.84 g/mol
LogP2.00
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (PubChem CID 16898187) has the molecular formula C20H17ClFN5O4 and a molecular weight of 445.84 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
PubChem CID16898187
Molecular FormulaC20H17ClFN5O4
Molecular Weight445.84 g/mol
Exact Mass445.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN5O4/c1-31-16-7-2-12(21)10-15(16)23-17(28)11-27-19(30)18(29)26-9-8-25(20(26)24-27)14-5-3-13(22)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,23,28)
InChIKeyZAABFWPXAREZDC-UHFFFAOYSA-N
XLogP2.00
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.84
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (CID 16898187) is N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is COc1ccc(Cl)cc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The InChIKey is ZAABFWPXAREZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O4/c1-31-16-7-2-12(21)10-15(16)23-17(28)11-27-19(30)18(29)26-9-8-25(20(26)24-27)14-5-3-13(22)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,23,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide has a molecular weight of 445.84 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is sourced from PubChem (CID 16898187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).