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

C10H15ClF3N3 — CID 115522353

IUPAC3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCCCC(F)(F)F
InChIInChI=1S/C10H15ClF3N3/c1-2-5-8-15-16-9(11)17(8)7-4-3-6-10(12,13)14/h2-7H2,1H3
InChIKeyPUKMJXOGMRFOEB-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.62
Rot. Bonds6

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

3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (PubChem CID 115522353) has the molecular formula C10H15ClF3N3 and a molecular weight of 269.70 g/mol. Its IUPAC name is 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
PubChem CID115522353
Molecular FormulaC10H15ClF3N3
Molecular Weight269.70 g/mol
Exact Mass269.09
IUPAC Name3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCCCC(F)(F)F
InChIInChI=1S/C10H15ClF3N3/c1-2-5-8-15-16-9(11)17(8)7-4-3-6-10(12,13)14/h2-7H2,1H3
InChIKeyPUKMJXOGMRFOEB-UHFFFAOYSA-N
XLogP3.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (CID 115522353) is 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is CCCc1nnc(Cl)n1CCCCC(F)(F)F.
What is the InChIKey of 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The InChIKey is PUKMJXOGMRFOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N3/c1-2-5-8-15-16-9(11)17(8)7-4-3-6-10(12,13)14/h2-7H2,1H3.
What are the key properties of 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole has a molecular weight of 269.70 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is sourced from PubChem (CID 115522353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).