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

C6H6ClF4N3 — CID 106291264

IUPAC3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1CC(F)(F)C(F)F
InChIInChI=1S/C6H6ClF4N3/c1-3-12-13-5(7)14(3)2-6(10,11)4(8)9/h4H,2H2,1H3
InChIKeyPCVFMVMZVKPDNB-UHFFFAOYSA-N
MW231.58 g/mol
LogP2.14
Rot. Bonds3

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

3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole (PubChem CID 106291264) has the molecular formula C6H6ClF4N3 and a molecular weight of 231.58 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
PubChem CID106291264
Molecular FormulaC6H6ClF4N3
Molecular Weight231.58 g/mol
Exact Mass231.02
IUPAC Name3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1CC(F)(F)C(F)F
InChIInChI=1S/C6H6ClF4N3/c1-3-12-13-5(7)14(3)2-6(10,11)4(8)9/h4H,2H2,1H3
InChIKeyPCVFMVMZVKPDNB-UHFFFAOYSA-N
XLogP2.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.58
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole (CID 106291264) is 3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole is Cc1nnc(Cl)n1CC(F)(F)C(F)F.
What is the InChIKey of 3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole?
The InChIKey is PCVFMVMZVKPDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF4N3/c1-3-12-13-5(7)14(3)2-6(10,11)4(8)9/h4H,2H2,1H3.
What are the key properties of 3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole?
3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole has a molecular weight of 231.58 g/mol, XLogP of 2.14, 3 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-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 106291264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).