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

C12H10N6O — CID 135412141

IUPAC5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESO=c1nc(N/N=C/c2c[nH]c3ccccc23)cn[nH]1
InChIInChI=1S/C12H10N6O/c19-12-16-11(7-15-18-12)17-14-6-8-5-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,16,17,18,19)/b14-6+
InChIKeyJQUAQHYLLUDFFE-MKMNVTDBSA-N
MW254.25 g/mol
LogP1.09
Rot. Bonds3

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

5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 135412141) has the molecular formula C12H10N6O and a molecular weight of 254.25 g/mol. Its IUPAC name is 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID135412141
Molecular FormulaC12H10N6O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESO=c1nc(N/N=C/c2c[nH]c3ccccc23)cn[nH]1
InChIInChI=1S/C12H10N6O/c19-12-16-11(7-15-18-12)17-14-6-8-5-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,16,17,18,19)/b14-6+
InChIKeyJQUAQHYLLUDFFE-MKMNVTDBSA-N
XLogP1.09
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.09
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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Related Compounds

Indole
CID 798
Skatole
CID 6736
Tryptamine
CID 1150
N,N-Dimethyltryptamine
CID 6089
Gramine
CID 6890
(+-)-alpha-Methyltryptamine
CID 9287
Methyltryptamine
CID 6088
Indalpine
CID 44668
Alpha-Ethyltryptamine
CID 8367
Indole-3-acetonitrile
CID 351795
N,N-Diethyltryptamine
CID 6090
1H-Indol-3-Ylmethanamine
CID 472107

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one (CID 135412141) is 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one is O=c1nc(N/N=C/c2c[nH]c3ccccc23)cn[nH]1.
What is the InChIKey of 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is JQUAQHYLLUDFFE-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H10N6O/c19-12-16-11(7-15-18-12)17-14-6-8-5-13-10-4-2-1-3-9(8)10/h1-7,13H,(H2,16,17,18,19)/b14-6+.
What are the key properties of 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one?
5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 254.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 135412141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).