1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole

C17H13N3 — CID 2805016

IUPAC1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole
SMILESC#Cc1cccc(-n2nnc(-c3ccccc3)c2C)c1
InChIInChI=1S/C17H13N3/c1-3-14-8-7-11-16(12-14)20-13(2)17(18-19-20)15-9-5-4-6-10-15/h1,4-12H,2H3
InChIKeyQZHNXSHDQZJYIA-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.22
Rot. Bonds2

About 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole

1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole (PubChem CID 2805016) has the molecular formula C17H13N3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole
PubChem CID2805016
Molecular FormulaC17H13N3
Molecular Weight259.31 g/mol
Exact Mass259.11
IUPAC Name1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole
SMILESC#Cc1cccc(-n2nnc(-c3ccccc3)c2C)c1
InChIInChI=1S/C17H13N3/c1-3-14-8-7-11-16(12-14)20-13(2)17(18-19-20)15-9-5-4-6-10-15/h1,4-12H,2H3
InChIKeyQZHNXSHDQZJYIA-UHFFFAOYSA-N
XLogP3.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole?
The IUPAC name of 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole (CID 2805016) is 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole.
What is the SMILES notation for 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole?
The canonical SMILES for 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole is C#Cc1cccc(-n2nnc(-c3ccccc3)c2C)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole?
The InChIKey is QZHNXSHDQZJYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3/c1-3-14-8-7-11-16(12-14)20-13(2)17(18-19-20)15-9-5-4-6-10-15/h1,4-12H,2H3.
What are the key properties of 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole?
1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole has a molecular weight of 259.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-5-methyl-4-phenyltriazole is sourced from PubChem (CID 2805016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).