(2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide

C25H23N5O4 — CID 155510989

IUPAC(2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESCC(C)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
InChIInChI=1S/C25H23N5O4/c1-14(2)24-28-27-20-13-29(10-11-30(20)24)25(33)16-8-6-15(7-9-16)12-19-21(31)17-4-3-5-18(23(26)32)22(17)34-19/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,32)/b19-12-
InChIKeyIADDRMVOCUHETH-UNOMPAQXSA-N
MW457.49 g/mol
LogP2.77
Rot. Bonds4

About (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide

(2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155510989) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155510989
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name(2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESCC(C)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2
InChIInChI=1S/C25H23N5O4/c1-14(2)24-28-27-20-13-29(10-11-30(20)24)25(33)16-8-6-15(7-9-16)12-19-21(31)17-4-3-5-18(23(26)32)22(17)34-19/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,32)/b19-12-
InChIKeyIADDRMVOCUHETH-UNOMPAQXSA-N
XLogP2.77
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide with MolForge

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Related Compounds

(2Z)-2-[[4-[3-(hydroxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155534031
(2Z)-3-oxo-2-[[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155552728
(2Z)-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-7-carboxamide
CID 155523486
(3-methoxyphenyl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193618
(2Z)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 90644850
1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 118489351
(2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155518636
(5-chlorothiophen-2-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193636
isoquinolin-1-yl-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193628
(2Z)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethoxy]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 90644853
1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one
CID 154807128
(3-phenyl-1H-pyrazol-5-yl)-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193643

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155510989) is (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is CC(C)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2.
What is the InChIKey of (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is IADDRMVOCUHETH-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-14(2)24-28-27-20-13-29(10-11-30(20)24)25(33)16-8-6-15(7-9-16)12-19-21(31)17-4-3-5-18(23(26)32)22(17)34-19/h3-9,12,14H,10-11,13H2,1-2H3,(H2,26,32)/b19-12-.
What are the key properties of (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155510989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).