3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole

C9H14ClN3O — CID 63389632

IUPAC3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCC1CCCO1
InChIInChI=1S/C9H14ClN3O/c1-7-11-12-9(10)13(7)5-4-8-3-2-6-14-8/h8H,2-6H2,1H3
InChIKeyKTKKHPUSTZOVDX-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.81
Rot. Bonds3

About 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole

3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole (PubChem CID 63389632) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
PubChem CID63389632
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCC1CCCO1
InChIInChI=1S/C9H14ClN3O/c1-7-11-12-9(10)13(7)5-4-8-3-2-6-14-8/h8H,2-6H2,1H3
InChIKeyKTKKHPUSTZOVDX-UHFFFAOYSA-N
XLogP1.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole (CID 63389632) is 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole is Cc1nnc(Cl)n1CCC1CCCO1.
What is the InChIKey of 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole?
The InChIKey is KTKKHPUSTZOVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-7-11-12-9(10)13(7)5-4-8-3-2-6-14-8/h8H,2-6H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole?
3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole has a molecular weight of 215.68 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63389632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).