3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole

C12H22ClN3O — CID 55182587

IUPAC3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)CCOCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C12H22ClN3O/c1-9(2)5-7-17-8-6-16-11(10(3)4)14-15-12(16)13/h9-10H,5-8H2,1-4H3
InChIKeySPUHHUXYPSOHNC-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.12
Rot. Bonds7

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

3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 55182587) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID55182587
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)CCOCCn1c(Cl)nnc1C(C)C
InChIInChI=1S/C12H22ClN3O/c1-9(2)5-7-17-8-6-16-11(10(3)4)14-15-12(16)13/h9-10H,5-8H2,1-4H3
InChIKeySPUHHUXYPSOHNC-UHFFFAOYSA-N
XLogP3.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.12
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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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-cyclopropyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 63827794
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-5-cyclopropyl-4-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-triazole
CID 105913898
3-Chloro-4-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-1,2,4-triazole
CID 105913900
4-[(5-Ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]morpholine
CID 18726740
3-(Methoxymethyl)-1,5-di(propan-2-yl)-1,2,4-triazole
CID 58204416

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole (CID 55182587) is 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole is CC(C)CCOCCn1c(Cl)nnc1C(C)C.
What is the InChIKey of 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is SPUHHUXYPSOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-9(2)5-7-17-8-6-16-11(10(3)4)14-15-12(16)13/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 259.78 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(3-methylbutoxy)ethyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 55182587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).