N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline

C16H15N5 — CID 169383917

IUPACN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline
SMILESC(=NNc1ccccc1)c1cccc(Cn2cncn2)c1
InChIInChI=1S/C16H15N5/c1-2-7-16(8-3-1)20-18-10-14-5-4-6-15(9-14)11-21-13-17-12-19-21/h1-10,12-13,20H,11H2
InChIKeyJHCXIPBPRPJMNU-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.77
Rot. Bonds5

About N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline

N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline (PubChem CID 169383917) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline
PubChem CID169383917
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC NameN-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline
SMILESC(=NNc1ccccc1)c1cccc(Cn2cncn2)c1
InChIInChI=1S/C16H15N5/c1-2-7-16(8-3-1)20-18-10-14-5-4-6-15(9-14)11-21-13-17-12-19-21/h1-10,12-13,20H,11H2
InChIKeyJHCXIPBPRPJMNU-UHFFFAOYSA-N
XLogP2.77
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline?
The IUPAC name of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline (CID 169383917) is N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline.
What is the SMILES notation for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline?
The canonical SMILES for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline is C(=NNc1ccccc1)c1cccc(Cn2cncn2)c1.
What is the InChIKey of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline?
The InChIKey is JHCXIPBPRPJMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c1-2-7-16(8-3-1)20-18-10-14-5-4-6-15(9-14)11-21-13-17-12-19-21/h1-10,12-13,20H,11H2.
What are the key properties of N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline?
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline has a molecular weight of 277.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylideneamino]aniline is sourced from PubChem (CID 169383917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).