3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole

C11H18ClN3O2 — CID 63385408

IUPAC3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CC1COCCO1
InChIInChI=1S/C11H18ClN3O2/c1-11(2,3)9-13-14-10(12)15(9)6-8-7-16-4-5-17-8/h8H,4-7H2,1-3H3
InChIKeyUMWMXJXLVIVGTJ-UHFFFAOYSA-N
MW259.74 g/mol
LogP1.64
Rot. Bonds2

About 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole

3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole (PubChem CID 63385408) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole
PubChem CID63385408
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1CC1COCCO1
InChIInChI=1S/C11H18ClN3O2/c1-11(2,3)9-13-14-10(12)15(9)6-8-7-16-4-5-17-8/h8H,4-7H2,1-3H3
InChIKeyUMWMXJXLVIVGTJ-UHFFFAOYSA-N
XLogP1.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole (CID 63385408) is 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1CC1COCCO1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is UMWMXJXLVIVGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-11(2,3)9-13-14-10(12)15(9)6-8-7-16-4-5-17-8/h8H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 259.74 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 63385408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).