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

C10H18ClN3O — CID 63383695

IUPAC3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole
SMILESCCOCCn1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C10H18ClN3O/c1-5-15-7-6-14-8(10(2,3)4)12-13-9(14)11/h5-7H2,1-4H3
InChIKeyGOAOOPRDWLFWJD-UHFFFAOYSA-N
MW231.73 g/mol
LogP2.27
Rot. Bonds4

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

3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole (PubChem CID 63383695) has the molecular formula C10H18ClN3O and a molecular weight of 231.73 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole
PubChem CID63383695
Molecular FormulaC10H18ClN3O
Molecular Weight231.73 g/mol
Exact Mass231.11
IUPAC Name3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole
SMILESCCOCCn1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C10H18ClN3O/c1-5-15-7-6-14-8(10(2,3)4)12-13-9(14)11/h5-7H2,1-4H3
InChIKeyGOAOOPRDWLFWJD-UHFFFAOYSA-N
XLogP2.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.73
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole (CID 63383695) is 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole is CCOCCn1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole?
The InChIKey is GOAOOPRDWLFWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O/c1-5-15-7-6-14-8(10(2,3)4)12-13-9(14)11/h5-7H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole?
3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole has a molecular weight of 231.73 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-(2-ethoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 63383695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).