6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C11H17N5O — CID 135784973

IUPAC6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C2/CCCC[C@@H]2C)[nH]c1=O
InChIInChI=1S/C11H17N5O/c1-7-5-3-4-6-9(7)14-16-11-12-10(17)8(2)13-15-11/h7H,3-6H2,1-2H3,(H2,12,15,16,17)/b14-9-/t7-/m0/s1
InChIKeyNKTPTXDECXQEGJ-VBYWKDERSA-N
MW235.29 g/mol
LogP1.45
Rot. Bonds2

About 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135784973) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135784973
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(N/N=C2/CCCC[C@@H]2C)[nH]c1=O
InChIInChI=1S/C11H17N5O/c1-7-5-3-4-6-9(7)14-16-11-12-10(17)8(2)13-15-11/h7H,3-6H2,1-2H3,(H2,12,15,16,17)/b14-9-/t7-/m0/s1
InChIKeyNKTPTXDECXQEGJ-VBYWKDERSA-N
XLogP1.45
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
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 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135784973) is 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is Cc1nnc(N/N=C2/CCCC[C@@H]2C)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is NKTPTXDECXQEGJ-VBYWKDERSA-N. The full InChI is InChI=1S/C11H17N5O/c1-7-5-3-4-6-9(7)14-16-11-12-10(17)8(2)13-15-11/h7H,3-6H2,1-2H3,(H2,12,15,16,17)/b14-9-/t7-/m0/s1.
What are the key properties of 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 235.29 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(2Z)-2-[(2S)-2-methylcyclohexylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135784973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).