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

C8H11ClF3N3 — CID 115522358

IUPAC3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCCCC(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-6-13-14-7(9)15(6)5-3-2-4-8(10,11)12/h2-5H2,1H3
InChIKeyFZDXDHCWSYUJBG-UHFFFAOYSA-N
MW241.64 g/mol
LogP2.97
Rot. Bonds4

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

3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (PubChem CID 115522358) has the molecular formula C8H11ClF3N3 and a molecular weight of 241.64 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
PubChem CID115522358
Molecular FormulaC8H11ClF3N3
Molecular Weight241.64 g/mol
Exact Mass241.06
IUPAC Name3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1CCCCC(F)(F)F
InChIInChI=1S/C8H11ClF3N3/c1-6-13-14-7(9)15(6)5-3-2-4-8(10,11)12/h2-5H2,1H3
InChIKeyFZDXDHCWSYUJBG-UHFFFAOYSA-N
XLogP2.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.64
LogP ≤ 52.97
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-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (CID 115522358) is 3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is Cc1nnc(Cl)n1CCCCC(F)(F)F.
What is the InChIKey of 3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The InChIKey is FZDXDHCWSYUJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3/c1-6-13-14-7(9)15(6)5-3-2-4-8(10,11)12/h2-5H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole has a molecular weight of 241.64 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is sourced from PubChem (CID 115522358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).