3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole

C16H16N8 — CID 72906297

IUPAC3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole
SMILESc1ccc(CCn2cnnc2Cn2cc(-c3ncc[nH]3)nn2)cc1
InChIInChI=1S/C16H16N8/c1-2-4-13(5-3-1)6-9-23-12-19-21-15(23)11-24-10-14(20-22-24)16-17-7-8-18-16/h1-5,7-8,10,12H,6,9,11H2,(H,17,18)
InChIKeyXUNHPCNOBXPPGW-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.55
Rot. Bonds6

About 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole

3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole (PubChem CID 72906297) has the molecular formula C16H16N8 and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole
PubChem CID72906297
Molecular FormulaC16H16N8
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole
SMILESc1ccc(CCn2cnnc2Cn2cc(-c3ncc[nH]3)nn2)cc1
InChIInChI=1S/C16H16N8/c1-2-4-13(5-3-1)6-9-23-12-19-21-15(23)11-24-10-14(20-22-24)16-17-7-8-18-16/h1-5,7-8,10,12H,6,9,11H2,(H,17,18)
InChIKeyXUNHPCNOBXPPGW-UHFFFAOYSA-N
XLogP1.55
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole?
The IUPAC name of 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole (CID 72906297) is 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole?
The canonical SMILES for 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole is c1ccc(CCn2cnnc2Cn2cc(-c3ncc[nH]3)nn2)cc1.
What is the InChIKey of 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole?
The InChIKey is XUNHPCNOBXPPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8/c1-2-4-13(5-3-1)6-9-23-12-19-21-15(23)11-24-10-14(20-22-24)16-17-7-8-18-16/h1-5,7-8,10,12H,6,9,11H2,(H,17,18).
What are the key properties of 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole?
3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole has a molecular weight of 320.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-imidazol-2-yl)triazol-1-yl]methyl]-4-(2-phenylethyl)-1,2,4-triazole is sourced from PubChem (CID 72906297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).