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

C15H14ClN7O — CID 135454378

IUPAC3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C15H14ClN7O/c1-9-12(8-17-20-15-18-14(24)10(2)19-21-15)13(16)23(22-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,18,20,21,24)/b17-8+
InChIKeyBLNAGFYDIXJQAW-CAOOACKPSA-N
MW343.78 g/mol
LogP2.07
Rot. Bonds4

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

3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135454378) has the molecular formula C15H14ClN7O and a molecular weight of 343.78 g/mol. Its IUPAC name is 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135454378
Molecular FormulaC15H14ClN7O
Molecular Weight343.78 g/mol
Exact Mass343.09
IUPAC Name3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nnc(C)c(=O)[nH]1
InChIInChI=1S/C15H14ClN7O/c1-9-12(8-17-20-15-18-14(24)10(2)19-21-15)13(16)23(22-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,18,20,21,24)/b17-8+
InChIKeyBLNAGFYDIXJQAW-CAOOACKPSA-N
XLogP2.07
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135454378) is 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nnc(C)c(=O)[nH]1.
What is the InChIKey of 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is BLNAGFYDIXJQAW-CAOOACKPSA-N. The full InChI is InChI=1S/C15H14ClN7O/c1-9-12(8-17-20-15-18-14(24)10(2)19-21-15)13(16)23(22-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,18,20,21,24)/b17-8+.
What are the key properties of 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 343.78 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135454378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).