(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

C23H19N5O5 — CID 155534031

IUPAC(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
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CO)nnc4C3)cc1)C2=O
InChIInChI=1S/C23H19N5O5/c24-22(31)16-3-1-2-15-20(30)17(33-21(15)16)10-13-4-6-14(7-5-13)23(32)27-8-9-28-18(11-27)25-26-19(28)12-29/h1-7,10,29H,8-9,11-12H2,(H2,24,31)/b17-10-
InChIKeyRGBOTRYZNGKYII-YVLHZVERSA-N
MW445.44 g/mol
LogP1.14
Rot. Bonds4

About (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

(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 (PubChem CID 155534031) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155534031
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name(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
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CO)nnc4C3)cc1)C2=O
InChIInChI=1S/C23H19N5O5/c24-22(31)16-3-1-2-15-20(30)17(33-21(15)16)10-13-4-6-14(7-5-13)23(32)27-8-9-28-18(11-27)25-26-19(28)12-29/h1-7,10,29H,8-9,11-12H2,(H2,24,31)/b17-10-
InChIKeyRGBOTRYZNGKYII-YVLHZVERSA-N
XLogP1.14
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CO)nnc4C3)cc1)C2=O.
What is the InChIKey of (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?
The InChIKey is RGBOTRYZNGKYII-YVLHZVERSA-N. The full InChI is InChI=1S/C23H19N5O5/c24-22(31)16-3-1-2-15-20(30)17(33-21(15)16)10-13-4-6-14(7-5-13)23(32)27-8-9-28-18(11-27)25-26-19(28)12-29/h1-7,10,29H,8-9,11-12H2,(H2,24,31)/b17-10-.
What are the key properties of (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?
(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 has a molecular weight of 445.44 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155534031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).