N-phenyl-1-(2H-triazol-4-yl)methanimine

C9H8N4 — CID 135812858

IUPACN-phenyl-1-(2H-triazol-4-yl)methanimine
SMILESC(=N/c1ccccc1)\c1cn[nH]n1
InChIInChI=1S/C9H8N4/c1-2-4-8(5-3-1)10-6-9-7-11-13-12-9/h1-7H,(H,11,12,13)/b10-6+
InChIKeyJVSDDGSPBICIIL-UXBLZVDNSA-N
MW172.19 g/mol
LogP1.56
Rot. Bonds2

About N-phenyl-1-(2H-triazol-4-yl)methanimine

N-phenyl-1-(2H-triazol-4-yl)methanimine (PubChem CID 135812858) has the molecular formula C9H8N4 and a molecular weight of 172.19 g/mol. Its IUPAC name is N-phenyl-1-(2H-triazol-4-yl)methanimine.

Molecular Properties

Compound NameN-phenyl-1-(2H-triazol-4-yl)methanimine
PubChem CID135812858
Molecular FormulaC9H8N4
Molecular Weight172.19 g/mol
Exact Mass172.07
IUPAC NameN-phenyl-1-(2H-triazol-4-yl)methanimine
SMILESC(=N/c1ccccc1)\c1cn[nH]n1
InChIInChI=1S/C9H8N4/c1-2-4-8(5-3-1)10-6-9-7-11-13-12-9/h1-7H,(H,11,12,13)/b10-6+
InChIKeyJVSDDGSPBICIIL-UXBLZVDNSA-N
XLogP1.56
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-(2H-triazol-4-yl)methanimine?
The IUPAC name of N-phenyl-1-(2H-triazol-4-yl)methanimine (CID 135812858) is N-phenyl-1-(2H-triazol-4-yl)methanimine.
What is the SMILES notation for N-phenyl-1-(2H-triazol-4-yl)methanimine?
The canonical SMILES for N-phenyl-1-(2H-triazol-4-yl)methanimine is C(=N/c1ccccc1)\c1cn[nH]n1.
What is the InChIKey of N-phenyl-1-(2H-triazol-4-yl)methanimine?
The InChIKey is JVSDDGSPBICIIL-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H8N4/c1-2-4-8(5-3-1)10-6-9-7-11-13-12-9/h1-7H,(H,11,12,13)/b10-6+.
What are the key properties of N-phenyl-1-(2H-triazol-4-yl)methanimine?
N-phenyl-1-(2H-triazol-4-yl)methanimine has a molecular weight of 172.19 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-(2H-triazol-4-yl)methanimine is sourced from PubChem (CID 135812858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).