3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole

C18H16N6 — CID 628983

IUPAC3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(CCc3nc(-c4ccccc4)n[nH]3)n2)cc1
InChIInChI=1S/C18H16N6/c1-3-7-13(8-4-1)17-19-15(21-23-17)11-12-16-20-18(24-22-16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,21,23)(H,20,22,24)
InChIKeyOTLKEQLJIMUPJR-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.04
Rot. Bonds5

About 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole

3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 628983) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole
PubChem CID628983
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(CCc3nc(-c4ccccc4)n[nH]3)n2)cc1
InChIInChI=1S/C18H16N6/c1-3-7-13(8-4-1)17-19-15(21-23-17)11-12-16-20-18(24-22-16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,21,23)(H,20,22,24)
InChIKeyOTLKEQLJIMUPJR-UHFFFAOYSA-N
XLogP3.04
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole (CID 628983) is 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole is c1ccc(-c2n[nH]c(CCc3nc(-c4ccccc4)n[nH]3)n2)cc1.
What is the InChIKey of 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is OTLKEQLJIMUPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-3-7-13(8-4-1)17-19-15(21-23-17)11-12-16-20-18(24-22-16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,21,23)(H,20,22,24).
What are the key properties of 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole?
3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 316.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 628983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).