1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine

C17H12N4 — CID 6612362

IUPAC1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESC(#Cc1ccc(C=Nc2ncn[nH]2)cc1)c1ccccc1
InChIInChI=1S/C17H12N4/c1-2-4-14(5-3-1)6-7-15-8-10-16(11-9-15)12-18-17-19-13-20-21-17/h1-5,8-13H,(H,19,20,21)
InChIKeyDYLWFUKFYZVOFS-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.96
Rot. Bonds2

About 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine

1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine (PubChem CID 6612362) has the molecular formula C17H12N4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine.

Molecular Properties

Compound Name1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
PubChem CID6612362
Molecular FormulaC17H12N4
Molecular Weight272.31 g/mol
Exact Mass272.11
IUPAC Name1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESC(#Cc1ccc(C=Nc2ncn[nH]2)cc1)c1ccccc1
InChIInChI=1S/C17H12N4/c1-2-4-14(5-3-1)6-7-15-8-10-16(11-9-15)12-18-17-19-13-20-21-17/h1-5,8-13H,(H,19,20,21)
InChIKeyDYLWFUKFYZVOFS-UHFFFAOYSA-N
XLogP2.96
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The IUPAC name of 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine (CID 6612362) is 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine.
What is the SMILES notation for 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The canonical SMILES for 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine is C(#Cc1ccc(C=Nc2ncn[nH]2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The InChIKey is DYLWFUKFYZVOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4/c1-2-4-14(5-3-1)6-7-15-8-10-16(11-9-15)12-18-17-19-13-20-21-17/h1-5,8-13H,(H,19,20,21).
What are the key properties of 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine has a molecular weight of 272.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylethynyl)phenyl]-N-(1H-1,2,4-triazol-5-yl)methanimine is sourced from PubChem (CID 6612362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).