3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

C13H12N6O — CID 135412087

IUPAC3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2c[nH]c3ccccc23)[nH]c1=O
InChIInChI=1S/C13H12N6O/c1-8-12(20)16-13(19-17-8)18-15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7,14H,1H3,(H2,16,18,19,20)/b15-7+
InChIKeyCKMGHRJDEKTUAC-VIZOYTHASA-N
MW268.28 g/mol
LogP1.40
Rot. Bonds3

About 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one

3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135412087) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135412087
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C/c2c[nH]c3ccccc23)[nH]c1=O
InChIInChI=1S/C13H12N6O/c1-8-12(20)16-13(19-17-8)18-15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7,14H,1H3,(H2,16,18,19,20)/b15-7+
InChIKeyCKMGHRJDEKTUAC-VIZOYTHASA-N
XLogP1.40
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135412087) is 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C/c2c[nH]c3ccccc23)[nH]c1=O.
What is the InChIKey of 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is CKMGHRJDEKTUAC-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12N6O/c1-8-12(20)16-13(19-17-8)18-15-7-9-6-14-11-5-3-2-4-10(9)11/h2-7,14H,1H3,(H2,16,18,19,20)/b15-7+.
What are the key properties of 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 268.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135412087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).