4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole

C9H17N3O — CID 115394886

IUPAC4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCCn1cnnc1CC(C)COC
InChIInChI=1S/C9H17N3O/c1-4-12-7-10-11-9(12)5-8(2)6-13-3/h7-8H,4-6H2,1-3H3
InChIKeyISKJEBPFYACESC-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.12
Rot. Bonds5

About 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole

4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole (PubChem CID 115394886) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole
PubChem CID115394886
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole
SMILESCCn1cnnc1CC(C)COC
InChIInChI=1S/C9H17N3O/c1-4-12-7-10-11-9(12)5-8(2)6-13-3/h7-8H,4-6H2,1-3H3
InChIKeyISKJEBPFYACESC-UHFFFAOYSA-N
XLogP1.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole (CID 115394886) is 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole is CCn1cnnc1CC(C)COC.
What is the InChIKey of 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
The InChIKey is ISKJEBPFYACESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-12-7-10-11-9(12)5-8(2)6-13-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole?
4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole has a molecular weight of 183.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-methoxy-2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115394886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).