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

C21H22ClN5O4 — CID 156590965

IUPACN-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN1NC2N(CCN2c2ccc(C)cc2)C(=O)C1=O
InChIInChI=1S/C21H22ClN5O4/c1-13-3-6-15(7-4-13)25-9-10-26-19(29)20(30)27(24-21(25)26)12-18(28)23-16-11-14(22)5-8-17(16)31-2/h3-8,11,21,24H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyUELPPCICPCMQRY-UHFFFAOYSA-N
MW443.89 g/mol
LogP1.57
Rot. Bonds5

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

N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (PubChem CID 156590965) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
PubChem CID156590965
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CN1NC2N(CCN2c2ccc(C)cc2)C(=O)C1=O
InChIInChI=1S/C21H22ClN5O4/c1-13-3-6-15(7-4-13)25-9-10-26-19(29)20(30)27(24-21(25)26)12-18(28)23-16-11-14(22)5-8-17(16)31-2/h3-8,11,21,24H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyUELPPCICPCMQRY-UHFFFAOYSA-N
XLogP1.57
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide (CID 156590965) is N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is COc1ccc(Cl)cc1NC(=O)CN1NC2N(CCN2c2ccc(C)cc2)C(=O)C1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
The InChIKey is UELPPCICPCMQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-13-3-6-15(7-4-13)25-9-10-26-19(29)20(30)27(24-21(25)26)12-18(28)23-16-11-14(22)5-8-17(16)31-2/h3-8,11,21,24H,9-10,12H2,1-2H3,(H,23,28).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide has a molecular weight of 443.89 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[8-(4-methylphenyl)-3,4-dioxo-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetamide is sourced from PubChem (CID 156590965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).