N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine

C17H13N5O2 — CID 6410125

IUPACN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
SMILESC(=N\Nc1nncc(-c2ccccc2)n1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N5O2/c1-2-4-13(5-3-1)14-10-19-22-17(20-14)21-18-9-12-6-7-15-16(8-12)24-11-23-15/h1-10H,11H2,(H,20,21,22)/b18-9-
InChIKeyBXPMWDQWHROFEJ-NVMNQCDNSA-N
MW319.32 g/mol
LogP2.71
Rot. Bonds4

About N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine (PubChem CID 6410125) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
PubChem CID6410125
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC NameN-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine
SMILESC(=N\Nc1nncc(-c2ccccc2)n1)\c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N5O2/c1-2-4-13(5-3-1)14-10-19-22-17(20-14)21-18-9-12-6-7-15-16(8-12)24-11-23-15/h1-10H,11H2,(H,20,21,22)/b18-9-
InChIKeyBXPMWDQWHROFEJ-NVMNQCDNSA-N
XLogP2.71
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(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
5-phenyl-N-[(Z)-pyridin-2-ylmethylideneamino]-1,2,4-triazin-3-amine
CID 7767197
2-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-N-benzyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56691085
N-(anthracen-9-ylmethylideneamino)-5-phenyl-1,2,4-triazin-3-amine
CID 6834108
2-ethoxy-4-[(E)-[(5-phenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenol
CID 135439780
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methyl-4-phenylquinazolin-2-amine
CID 75534449
N-(1,3-benzodioxol-5-ylmethylideneamino)naphthalen-2-amine
CID 70582954
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773801
3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135548685
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454365

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine (CID 6410125) is N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine is C(=N\Nc1nncc(-c2ccccc2)n1)\c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine?
The InChIKey is BXPMWDQWHROFEJ-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-2-4-13(5-3-1)14-10-19-22-17(20-14)21-18-9-12-6-7-15-16(8-12)24-11-23-15/h1-10H,11H2,(H,20,21,22)/b18-9-.
What are the key properties of N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine?
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine has a molecular weight of 319.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-5-phenyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 6410125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).