3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

C9H11ClF5N3 — CID 113302205

IUPAC3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11ClF5N3/c1-5(2)4-18-6(3-10)16-17-7(18)8(11,12)9(13,14)15/h5H,3-4H2,1-2H3
InChIKeyDCRUGUSZRKAUTN-UHFFFAOYSA-N
MW291.65 g/mol
LogP3.33
Rot. Bonds4

About 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole

3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (PubChem CID 113302205) has the molecular formula C9H11ClF5N3 and a molecular weight of 291.65 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
PubChem CID113302205
Molecular FormulaC9H11ClF5N3
Molecular Weight291.65 g/mol
Exact Mass291.06
IUPAC Name3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11ClF5N3/c1-5(2)4-18-6(3-10)16-17-7(18)8(11,12)9(13,14)15/h5H,3-4H2,1-2H3
InChIKeyDCRUGUSZRKAUTN-UHFFFAOYSA-N
XLogP3.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.65
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 23462274
3-(chloromethyl)-5-ethyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 54594323
3-(chloromethyl)-5-cyclopropyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 50988486
3-(chloromethyl)-5-methyl-4-propyl-4H-1,2,4-triazole hydrochloride
CID 71757614
3-(chloromethyl)-4-methyl-5-(propan-2-yl)-4H-1,2,4-triazole hydrochloride
CID 71758172
1-(3-Fluoropropyl)-4,5-dimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
CID 91186237
3-(chloromethyl)-5-ethyl-4-methyl-4H-1,2,4-triazole
CID 23462226
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Methyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355367
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole (CID 113302205) is 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
The InChIKey is DCRUGUSZRKAUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF5N3/c1-5(2)4-18-6(3-10)16-17-7(18)8(11,12)9(13,14)15/h5H,3-4H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole?
3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole has a molecular weight of 291.65 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(2-methylpropyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 113302205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).