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

C9H14ClN3O2 — CID 63385358

IUPAC3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole
SMILESCCc1nnc(Cl)n1CC1COCCO1
InChIInChI=1S/C9H14ClN3O2/c1-2-8-11-12-9(10)13(8)5-7-6-14-3-4-15-7/h7H,2-6H2,1H3
InChIKeyIURSNBHMNPTMTN-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.91
Rot. Bonds3

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

3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole (PubChem CID 63385358) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole
PubChem CID63385358
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole
SMILESCCc1nnc(Cl)n1CC1COCCO1
InChIInChI=1S/C9H14ClN3O2/c1-2-8-11-12-9(10)13(8)5-7-6-14-3-4-15-7/h7H,2-6H2,1H3
InChIKeyIURSNBHMNPTMTN-UHFFFAOYSA-N
XLogP0.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole (CID 63385358) is 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole is CCc1nnc(Cl)n1CC1COCCO1.
What is the InChIKey of 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole?
The InChIKey is IURSNBHMNPTMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-2-8-11-12-9(10)13(8)5-7-6-14-3-4-15-7/h7H,2-6H2,1H3.
What are the key properties of 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole?
3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole has a molecular weight of 231.68 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-ethyl-1,2,4-triazole is sourced from PubChem (CID 63385358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).