5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole

C12H21N3O2 — CID 57195393

IUPAC5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole
SMILESCC(C)C1OCCC(CCc2ncn[nH]2)CO1
InChIInChI=1S/C12H21N3O2/c1-9(2)12-16-6-5-10(7-17-12)3-4-11-13-8-14-15-11/h8-10,12H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyYEZOHZXKHLDTLV-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.77
Rot. Bonds4

About 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole

5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 57195393) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole
PubChem CID57195393
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole
SMILESCC(C)C1OCCC(CCc2ncn[nH]2)CO1
InChIInChI=1S/C12H21N3O2/c1-9(2)12-16-6-5-10(7-17-12)3-4-11-13-8-14-15-11/h8-10,12H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyYEZOHZXKHLDTLV-UHFFFAOYSA-N
XLogP1.77
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole (CID 57195393) is 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole is CC(C)C1OCCC(CCc2ncn[nH]2)CO1.
What is the InChIKey of 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is YEZOHZXKHLDTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)12-16-6-5-10(7-17-12)3-4-11-13-8-14-15-11/h8-10,12H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole?
5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 239.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-propan-2-yl-1,3-dioxepan-5-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 57195393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).