3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole

C9H15N3O2 — CID 115393952

IUPAC3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1C1COCCO1
InChIInChI=1S/C9H15N3O2/c1-7(2)12-6-10-11-9(12)8-5-13-3-4-14-8/h6-8H,3-5H2,1-2H3
InChIKeyHLSGFPKWPQQRES-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.95
Rot. Bonds2

About 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole

3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115393952) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115393952
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1cnnc1C1COCCO1
InChIInChI=1S/C9H15N3O2/c1-7(2)12-6-10-11-9(12)8-5-13-3-4-14-8/h6-8H,3-5H2,1-2H3
InChIKeyHLSGFPKWPQQRES-UHFFFAOYSA-N
XLogP0.95
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103213652
4-(2-Methoxyethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 113789057
2-(4-Ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 129000352
(2S)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 129334756
(2R)-2-(4-ethyl-1,2,4-triazol-3-yl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]morpholine
CID 129334757
(8S)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
CID 57802971
8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazine
CID 76614913
3-(Methoxymethyl)-4-propan-2-yl-1,2,4-triazole
CID 115393871
3-(1,4-Dioxan-2-yl)-4-methyl-1,2,4-triazole
CID 115395375
3-(1,4-Dioxan-2-yl)-4-methyl-1,2,4-triazole;dihydrochloride
CID 126534759
3-Methyl-4-(oxolan-3-yl)-1,2,4-triazole
CID 141199127
3-Ethyl-4-(oxolan-3-yl)-1,2,4-triazole
CID 141199128

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole (CID 115393952) is 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1cnnc1C1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is HLSGFPKWPQQRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-7(2)12-6-10-11-9(12)8-5-13-3-4-14-8/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole?
3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 197.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115393952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).