3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole

C10H15ClF3N3 — CID 115522356

IUPAC3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCCCC(F)(F)F
InChIInChI=1S/C10H15ClF3N3/c1-7(2)8-15-16-9(11)17(8)6-4-3-5-10(12,13)14/h7H,3-6H2,1-2H3
InChIKeyJZNFOHRJIFCEQE-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.79
Rot. Bonds5

About 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole

3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (PubChem CID 115522356) has the molecular formula C10H15ClF3N3 and a molecular weight of 269.70 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
PubChem CID115522356
Molecular FormulaC10H15ClF3N3
Molecular Weight269.70 g/mol
Exact Mass269.09
IUPAC Name3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCCCC(F)(F)F
InChIInChI=1S/C10H15ClF3N3/c1-7(2)8-15-16-9(11)17(8)6-4-3-5-10(12,13)14/h7H,3-6H2,1-2H3
InChIKeyJZNFOHRJIFCEQE-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-1,4,5-trimethyl-1,2,4-triazol-4-ium
CID 12117503
3-(1,1-Difluoropentyl)-1-methyl-5-(2-methylpropyl)-1,2,4-triazole
CID 57280410
1,5-Di(propan-2-yl)-3-(trifluoromethyl)-1,2,4-triazole
CID 57973778
3,4-Di(propan-2-yl)-5-(trifluoromethyl)-1,2,4-triazole
CID 57973802
4-Cyclohexyl-3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazole
CID 59287295
3-Tert-butyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539542
3-Tert-butyl-5-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 59539572
3-Tert-butyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 59539763
3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-Methyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 68355367
3-Methyl-6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 70575756
3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (CID 115522356) is 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is CC(C)c1nnc(Cl)n1CCCCC(F)(F)F.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The InChIKey is JZNFOHRJIFCEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N3/c1-7(2)8-15-16-9(11)17(8)6-4-3-5-10(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole has a molecular weight of 269.70 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is sourced from PubChem (CID 115522356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).