N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine

C21H23N5O — CID 11405768

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc(/C=N/Nc2nncc(-c3ccc(CC(C)C)cc3)n2)cc1
InChIInChI=1S/C21H23N5O/c1-15(2)12-16-4-8-18(9-5-16)20-14-23-26-21(24-20)25-22-13-17-6-10-19(27-3)11-7-17/h4-11,13-15H,12H2,1-3H3,(H,24,25,26)/b22-13+
InChIKeyPLLZUKFLSIFIQY-LPYMAVHISA-N
MW361.45 g/mol
LogP4.19
Rot. Bonds7

About N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine

N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine (PubChem CID 11405768) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine
PubChem CID11405768
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc(/C=N/Nc2nncc(-c3ccc(CC(C)C)cc3)n2)cc1
InChIInChI=1S/C21H23N5O/c1-15(2)12-16-4-8-18(9-5-16)20-14-23-26-21(24-20)25-22-13-17-6-10-19(27-3)11-7-17/h4-11,13-15H,12H2,1-3H3,(H,24,25,26)/b22-13+
InChIKeyPLLZUKFLSIFIQY-LPYMAVHISA-N
XLogP4.19
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

N-[(Z)-(4-bromophenyl)methylideneamino]-5-(4-methoxyphenyl)-1,2,4-triazin-3-amine
CID 26366885
5-(4-methoxyphenyl)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-1,2,4-triazin-3-amine
CID 7831965
4-chloro-2-[(E)-[[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenol
CID 135588733
N-[(4-chlorophenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6790294
N-[[4-(diethylamino)phenyl]methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 3096776
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410123
(2R)-N-[(4-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 793131
4-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 3092304
2-ethoxy-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenol
CID 135439780
3-[(Z)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenol
CID 6410114
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410125
N-[1-[4-(4-methoxyphenyl)phenyl]propan-2-yl]-2-methylpropan-1-amine
CID 82262403

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine (CID 11405768) is N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine is COc1ccc(/C=N/Nc2nncc(-c3ccc(CC(C)C)cc3)n2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine?
The InChIKey is PLLZUKFLSIFIQY-LPYMAVHISA-N. The full InChI is InChI=1S/C21H23N5O/c1-15(2)12-16-4-8-18(9-5-16)20-14-23-26-21(24-20)25-22-13-17-6-10-19(27-3)11-7-17/h4-11,13-15H,12H2,1-3H3,(H,24,25,26)/b22-13+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine?
N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine has a molecular weight of 361.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 11405768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).