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

C9H5ClF3N3 — CID 63385778

IUPAC3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1-c1cc(F)c(F)cc1F
InChIInChI=1S/C9H5ClF3N3/c1-4-14-15-9(10)16(4)8-3-6(12)5(11)2-7(8)13/h2-3H,1H3
InChIKeyPKKYSCGZTROHKV-UHFFFAOYSA-N
MW247.61 g/mol
LogP2.65
Rot. Bonds1

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

3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole (PubChem CID 63385778) has the molecular formula C9H5ClF3N3 and a molecular weight of 247.61 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole
PubChem CID63385778
Molecular FormulaC9H5ClF3N3
Molecular Weight247.61 g/mol
Exact Mass247.01
IUPAC Name3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1-c1cc(F)c(F)cc1F
InChIInChI=1S/C9H5ClF3N3/c1-4-14-15-9(10)16(4)8-3-6(12)5(11)2-7(8)13/h2-3H,1H3
InChIKeyPKKYSCGZTROHKV-UHFFFAOYSA-N
XLogP2.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.61
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole (CID 63385778) is 3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole is Cc1nnc(Cl)n1-c1cc(F)c(F)cc1F.
What is the InChIKey of 3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole?
The InChIKey is PKKYSCGZTROHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3/c1-4-14-15-9(10)16(4)8-3-6(12)5(11)2-7(8)13/h2-3H,1H3.
What are the key properties of 3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole?
3-chloro-5-methyl-4-(2,4,5-trifluorophenyl)-1,2,4-triazole has a molecular weight of 247.61 g/mol, XLogP of 2.65, 1 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-(2,4,5-trifluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 63385778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).