5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole

C17H15N3O — CID 63708320

IUPAC5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(C3CCOc4ccccc43)n2)cc1
InChIInChI=1S/C17H15N3O/c1-2-6-12(7-3-1)16-18-17(20-19-16)14-10-11-21-15-9-5-4-8-13(14)15/h1-9,14H,10-11H2,(H,18,19,20)
InChIKeyYMOXPCGEZKMVQI-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.39
Rot. Bonds2

About 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole

5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole (PubChem CID 63708320) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole
PubChem CID63708320
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole
SMILESc1ccc(-c2n[nH]c(C3CCOc4ccccc43)n2)cc1
InChIInChI=1S/C17H15N3O/c1-2-6-12(7-3-1)16-18-17(20-19-16)14-10-11-21-15-9-5-4-8-13(14)15/h1-9,14H,10-11H2,(H,18,19,20)
InChIKeyYMOXPCGEZKMVQI-UHFFFAOYSA-N
XLogP3.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole (CID 63708320) is 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole is c1ccc(-c2n[nH]c(C3CCOc4ccccc43)n2)cc1.
What is the InChIKey of 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole?
The InChIKey is YMOXPCGEZKMVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-2-6-12(7-3-1)16-18-17(20-19-16)14-10-11-21-15-9-5-4-8-13(14)15/h1-9,14H,10-11H2,(H,18,19,20).
What are the key properties of 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole?
5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole has a molecular weight of 277.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-2H-chromen-4-yl)-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 63708320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).