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

C8H13N3O2 — CID 54530757

IUPAC5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
SMILESCC1(C)OCC(Cc2ncn[nH]2)O1
InChIInChI=1S/C8H13N3O2/c1-8(2)12-4-6(13-8)3-7-9-5-10-11-7/h5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyCPVYXSRBFNTWMH-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.50
Rot. Bonds2

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

5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole (PubChem CID 54530757) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
PubChem CID54530757
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
SMILESCC1(C)OCC(Cc2ncn[nH]2)O1
InChIInChI=1S/C8H13N3O2/c1-8(2)12-4-6(13-8)3-7-9-5-10-11-7/h5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyCPVYXSRBFNTWMH-UHFFFAOYSA-N
XLogP0.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole (CID 54530757) is 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole is CC1(C)OCC(Cc2ncn[nH]2)O1.
What is the InChIKey of 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole?
The InChIKey is CPVYXSRBFNTWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2)12-4-6(13-8)3-7-9-5-10-11-7/h5-6H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole?
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole has a molecular weight of 183.21 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 54530757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).