3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole

C11H20ClN3O2 — CID 63385555

IUPAC3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
SMILESCOCCOCCn1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C11H20ClN3O2/c1-11(2,3)9-13-14-10(12)15(9)5-6-17-8-7-16-4/h5-8H2,1-4H3
InChIKeyZSMRWAORRQCCHV-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.89
Rot. Bonds6

About 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole

3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole (PubChem CID 63385555) has the molecular formula C11H20ClN3O2 and a molecular weight of 261.75 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
PubChem CID63385555
Molecular FormulaC11H20ClN3O2
Molecular Weight261.75 g/mol
Exact Mass261.12
IUPAC Name3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole
SMILESCOCCOCCn1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C11H20ClN3O2/c1-11(2,3)9-13-14-10(12)15(9)5-6-17-8-7-16-4/h5-8H2,1-4H3
InChIKeyZSMRWAORRQCCHV-UHFFFAOYSA-N
XLogP1.89
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butyl-5-chloro-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 55259354
3-Chloro-5-propan-2-yl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827792
3-Chloro-5-propyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827793
3-Chloro-5-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827795
3-Chloro-4-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-1,2,4-triazole
CID 105913889
3-Chloro-4-[2-(2,2-difluoroethoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 105913891
3-Tert-butyl-5-chloro-4-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 105913896
3-Chloro-4-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1,2,4-triazole
CID 105913900
3-Tert-butyl-5-(methoxymethyl)-4-propan-2-yl-1,2,4-triazole
CID 59485444
3-Tert-butyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393499
4-(5-Tert-butyl-4-methyl-1,2,4-triazol-3-yl)morpholine
CID 129175049
4-(5-Tert-butyl-1-methyl-1,2,4-triazol-3-yl)morpholine
CID 167415986

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole (CID 63385555) is 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole is COCCOCCn1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole?
The InChIKey is ZSMRWAORRQCCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClN3O2/c1-11(2,3)9-13-14-10(12)15(9)5-6-17-8-7-16-4/h5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole?
3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole has a molecular weight of 261.75 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-[2-(2-methoxyethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63385555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).