3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole

C9H17N3O — CID 115393499

IUPAC3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1C(C)(C)C
InChIInChI=1S/C9H17N3O/c1-9(2,3)8-11-10-7-12(8)5-6-13-4/h7H,5-6H2,1-4H3
InChIKeyNCPQVSQZXWNVEW-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.22
Rot. Bonds3

About 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole

3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115393499) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115393499
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1C(C)(C)C
InChIInChI=1S/C9H17N3O/c1-9(2,3)8-11-10-7-12(8)5-6-13-4/h7H,5-6H2,1-4H3
InChIKeyNCPQVSQZXWNVEW-UHFFFAOYSA-N
XLogP1.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole (CID 115393499) is 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is NCPQVSQZXWNVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-9(2,3)8-11-10-7-12(8)5-6-13-4/h7H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole?
3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 183.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115393499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).