3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

C11H17ClF3N3O — CID 103213695

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1CCOCC(F)(F)F
InChIInChI=1S/C11H17ClF3N3O/c1-8(2)6-18-9(16-17-10(18)5-12)3-4-19-7-11(13,14)15/h8H,3-7H2,1-2H3
InChIKeyBTBUJMZSMRILFL-UHFFFAOYSA-N
MW299.72 g/mol
LogP2.79
Rot. Bonds7

About 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole

3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (PubChem CID 103213695) has the molecular formula C11H17ClF3N3O and a molecular weight of 299.72 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
PubChem CID103213695
Molecular FormulaC11H17ClF3N3O
Molecular Weight299.72 g/mol
Exact Mass299.10
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1CCOCC(F)(F)F
InChIInChI=1S/C11H17ClF3N3O/c1-8(2)6-18-9(16-17-10(18)5-12)3-4-19-7-11(13,14)15/h8H,3-7H2,1-2H3
InChIKeyBTBUJMZSMRILFL-UHFFFAOYSA-N
XLogP2.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
5-(Chloromethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazole
CID 65617898
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 103213645
[4-(2-Methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213646
4-(2-Methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213671
3-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 103213672
3-(Chloromethyl)-4-(2-methoxyethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-triazole
CID 103213676
3-(Chloromethyl)-4-(2-methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213677
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1,2,4-triazole
CID 103213678

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole (CID 103213695) is 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1CCOCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
The InChIKey is BTBUJMZSMRILFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3N3O/c1-8(2)6-18-9(16-17-10(18)5-12)3-4-19-7-11(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole has a molecular weight of 299.72 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methylpropyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 103213695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).