(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one

C27H20ClN5O2 — CID 155809565

IUPAC(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccccc2)N(C(=O)c2ccccc2)NC1=O
InChIInChI=1S/C27H20ClN5O2/c1-18-22(24(28)32(30-18)21-15-9-4-10-16-21)17-23-26(34)31-33(27(35)20-13-7-3-8-14-20)25(29-23)19-11-5-2-6-12-19/h2-17H,1H3,(H,31,34)/b23-17-
InChIKeyHBHLGKXNCAEKLY-QJOMJCCJSA-N
MW481.94 g/mol
LogP4.81
Rot. Bonds4

About (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one

(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one (PubChem CID 155809565) has the molecular formula C27H20ClN5O2 and a molecular weight of 481.94 g/mol. Its IUPAC name is (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
PubChem CID155809565
Molecular FormulaC27H20ClN5O2
Molecular Weight481.94 g/mol
Exact Mass481.13
IUPAC Name(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccccc2)N(C(=O)c2ccccc2)NC1=O
InChIInChI=1S/C27H20ClN5O2/c1-18-22(24(28)32(30-18)21-15-9-4-10-16-21)17-23-26(34)31-33(27(35)20-13-7-3-8-14-20)25(29-23)19-11-5-2-6-12-19/h2-17H,1H3,(H,31,34)/b23-17-
InChIKeyHBHLGKXNCAEKLY-QJOMJCCJSA-N
XLogP4.81
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_D(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one?
The IUPAC name of (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one (CID 155809565) is (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one?
The canonical SMILES for (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\N=C(c2ccccc2)N(C(=O)c2ccccc2)NC1=O.
What is the InChIKey of (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one?
The InChIKey is HBHLGKXNCAEKLY-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H20ClN5O2/c1-18-22(24(28)32(30-18)21-15-9-4-10-16-21)17-23-26(34)31-33(27(35)20-13-7-3-8-14-20)25(29-23)19-11-5-2-6-12-19/h2-17H,1H3,(H,31,34)/b23-17-.
What are the key properties of (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one?
(5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one has a molecular weight of 481.94 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-benzoyl-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-3-phenyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 155809565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).