5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

C22H24BrN5O2 — CID 71966972

IUPAC5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1NN=Cc1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24BrN5O2/c1-14-20(25-21(29)28-26-14)27-24-12-16-11-18(23)9-10-19(16)30-13-15-5-7-17(8-6-15)22(2,3)4/h5-12H,13H2,1-4H3,(H2,25,27,28,29)
InChIKeyFPELPQCLKLOQKF-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.56
Rot. Bonds6

About 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one

5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (PubChem CID 71966972) has the molecular formula C22H24BrN5O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
PubChem CID71966972
Molecular FormulaC22H24BrN5O2
Molecular Weight470.37 g/mol
Exact Mass469.11
IUPAC Name5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
SMILESCc1n[nH]c(=O)nc1NN=Cc1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24BrN5O2/c1-14-20(25-21(29)28-26-14)27-24-12-16-11-18(23)9-10-19(16)30-13-15-5-7-17(8-6-15)22(2,3)4/h5-12H,13H2,1-4H3,(H2,25,27,28,29)
InChIKeyFPELPQCLKLOQKF-UHFFFAOYSA-N
XLogP4.56
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71967175
5-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71966470
5-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135412297
1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 110340920
6-methyl-5-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 71967014
5-[2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71967176
6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514536
6-methyl-5-[2-[(2-pentoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 71967221
6-methyl-5-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789664
5-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135412186
5-[(2Z)-2-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 7231563
5-[(2E)-2-[(3-chloro-4-propoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 110514462

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one (CID 71966972) is 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is Cc1n[nH]c(=O)nc1NN=Cc1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
The InChIKey is FPELPQCLKLOQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2/c1-14-20(25-21(29)28-26-14)27-24-12-16-11-18(23)9-10-19(16)30-13-15-5-7-17(8-6-15)22(2,3)4/h5-12H,13H2,1-4H3,(H2,25,27,28,29).
What are the key properties of 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one?
5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one has a molecular weight of 470.37 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 71966972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).