1,4-diphenyl-5-(2-phenylethynyl)triazole

C22H15N3 — CID 135009100

IUPAC1,4-diphenyl-5-(2-phenylethynyl)triazole
SMILESC(#Cc1c(-c2ccccc2)nnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15N3/c1-4-10-18(11-5-1)16-17-21-22(19-12-6-2-7-13-19)23-24-25(21)20-14-8-3-9-15-20/h1-15H
InChIKeyDPYUVPBJZIPFOK-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.33
Rot. Bonds2

About 1,4-diphenyl-5-(2-phenylethynyl)triazole

1,4-diphenyl-5-(2-phenylethynyl)triazole (PubChem CID 135009100) has the molecular formula C22H15N3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1,4-diphenyl-5-(2-phenylethynyl)triazole.

Molecular Properties

Compound Name1,4-diphenyl-5-(2-phenylethynyl)triazole
PubChem CID135009100
Molecular FormulaC22H15N3
Molecular Weight321.38 g/mol
Exact Mass321.13
IUPAC Name1,4-diphenyl-5-(2-phenylethynyl)triazole
SMILESC(#Cc1c(-c2ccccc2)nnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15N3/c1-4-10-18(11-5-1)16-17-21-22(19-12-6-2-7-13-19)23-24-25(21)20-14-8-3-9-15-20/h1-15H
InChIKeyDPYUVPBJZIPFOK-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-[4-phenyl-5-(2-phenylethynyl)triazol-1-yl]pyrido[1,2-a]indole
CID 135033535
5-methyl-1-phenyl-4-(4-phenylphenyl)triazole
CID 140714399
1-[4-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]phenyl]ethanone
CID 16680232
3,5-diphenyltriazole-4-carboxylic acid;silver
CID 154574130
1-phenyl-5-(2-phenylethynyl)pyrazole-4-carboxylic acid
CID 53356290
5-(4-methylphenyl)-3-phenyltriazol-4-amine
CID 82370748
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
3-(4-fluorophenyl)-5-phenyltriazol-4-amine
CID 82370208
N-(4-bromophenyl)-1-(3,5-diphenyltriazol-4-yl)methanimine
CID 3447873
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-(2-phenylethynyl)azulene
CID 139039957

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenyl-5-(2-phenylethynyl)triazole?
The IUPAC name of 1,4-diphenyl-5-(2-phenylethynyl)triazole (CID 135009100) is 1,4-diphenyl-5-(2-phenylethynyl)triazole.
What is the SMILES notation for 1,4-diphenyl-5-(2-phenylethynyl)triazole?
The canonical SMILES for 1,4-diphenyl-5-(2-phenylethynyl)triazole is C(#Cc1c(-c2ccccc2)nnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4-diphenyl-5-(2-phenylethynyl)triazole?
The InChIKey is DPYUVPBJZIPFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3/c1-4-10-18(11-5-1)16-17-21-22(19-12-6-2-7-13-19)23-24-25(21)20-14-8-3-9-15-20/h1-15H.
What are the key properties of 1,4-diphenyl-5-(2-phenylethynyl)triazole?
1,4-diphenyl-5-(2-phenylethynyl)triazole has a molecular weight of 321.38 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenyl-5-(2-phenylethynyl)triazole is sourced from PubChem (CID 135009100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).