2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol

C21H19N5O — CID 137314546

IUPAC2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol
SMILESC/C(=N\Nc1nnc(-c2ccccc2)n1C)c1ccc2ccccc2c1O
InChIInChI=1S/C21H19N5O/c1-14(17-13-12-15-8-6-7-11-18(15)19(17)27)22-24-21-25-23-20(26(21)2)16-9-4-3-5-10-16/h3-13,27H,1-2H3,(H,24,25)/b22-14+
InChIKeyFEAFBNDDPACJKG-HYARGMPZSA-N
MW357.42 g/mol
LogP4.18
Rot. Bonds4

About 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol

2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol (PubChem CID 137314546) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol
PubChem CID137314546
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol
SMILESC/C(=N\Nc1nnc(-c2ccccc2)n1C)c1ccc2ccccc2c1O
InChIInChI=1S/C21H19N5O/c1-14(17-13-12-15-8-6-7-11-18(15)19(17)27)22-24-21-25-23-20(26(21)2)16-9-4-3-5-10-16/h3-13,27H,1-2H3,(H,24,25)/b22-14+
InChIKeyFEAFBNDDPACJKG-HYARGMPZSA-N
XLogP4.18
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol?
The IUPAC name of 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol (CID 137314546) is 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol.
What is the SMILES notation for 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol?
The canonical SMILES for 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol is C/C(=N\Nc1nnc(-c2ccccc2)n1C)c1ccc2ccccc2c1O.
What is the InChIKey of 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol?
The InChIKey is FEAFBNDDPACJKG-HYARGMPZSA-N. The full InChI is InChI=1S/C21H19N5O/c1-14(17-13-12-15-8-6-7-11-18(15)19(17)27)22-24-21-25-23-20(26(21)2)16-9-4-3-5-10-16/h3-13,27H,1-2H3,(H,24,25)/b22-14+.
What are the key properties of 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol?
2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol has a molecular weight of 357.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)amino]carbonimidoyl]naphthalen-1-ol is sourced from PubChem (CID 137314546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).