5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole

C12H13N3O2 — CID 67832996

IUPAC5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
SMILESc1ccc(C2(Cc3ncn[nH]3)COCO2)cc1
InChIInChI=1S/C12H13N3O2/c1-2-4-10(5-3-1)12(7-16-9-17-12)6-11-13-8-14-15-11/h1-5,8H,6-7,9H2,(H,13,14,15)
InChIKeyHEBPCSQYFXSIES-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.25
Rot. Bonds3

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

5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole (PubChem CID 67832996) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
PubChem CID67832996
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
SMILESc1ccc(C2(Cc3ncn[nH]3)COCO2)cc1
InChIInChI=1S/C12H13N3O2/c1-2-4-10(5-3-1)12(7-16-9-17-12)6-11-13-8-14-15-11/h1-5,8H,6-7,9H2,(H,13,14,15)
InChIKeyHEBPCSQYFXSIES-UHFFFAOYSA-N
XLogP1.25
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole (CID 67832996) is 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole is c1ccc(C2(Cc3ncn[nH]3)COCO2)cc1.
What is the InChIKey of 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole?
The InChIKey is HEBPCSQYFXSIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-4-10(5-3-1)12(7-16-9-17-12)6-11-13-8-14-15-11/h1-5,8H,6-7,9H2,(H,13,14,15).
What are the key properties of 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole?
5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole has a molecular weight of 231.26 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 67832996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).