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

C9H5ClF3N3O2S — CID 113366203

IUPAC4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(-c2cc(F)c(F)c(F)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H5ClF3N3O2S/c1-16-8(14-15-9(16)19(10,17)18)4-2-5(11)7(13)6(12)3-4/h2-3H,1H3
InChIKeyQLRVUDNFVDIQMS-UHFFFAOYSA-N
MW311.67 g/mol
LogP1.83
Rot. Bonds2

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

4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366203) has the molecular formula C9H5ClF3N3O2S and a molecular weight of 311.67 g/mol. Its IUPAC name is 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366203
Molecular FormulaC9H5ClF3N3O2S
Molecular Weight311.67 g/mol
Exact Mass310.97
IUPAC Name4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(-c2cc(F)c(F)c(F)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C9H5ClF3N3O2S/c1-16-8(14-15-9(16)19(10,17)18)4-2-5(11)7(13)6(12)3-4/h2-3H,1H3
InChIKeyQLRVUDNFVDIQMS-UHFFFAOYSA-N
XLogP1.83
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.67
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366215
5-(2,4-dibromophenyl)-4-methyl-1,2,4-triazole-3-sulfonyl chloride
CID 107944180
5-(5-fluoro-3-pyridinyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-sulfonyl chloride
CID 104786819
5-(4-methyl-5-methylsulfonyl-1,2,4-triazol-3-yl)pyrimidine
CID 25264240
3-(bromomethyl)-4-propan-2-yl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113302301
5-(3,5-dibromophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-sulfonyl chloride
CID 107976241
2,3,4,5-tetrafluorobenzenesulfonyl chloride
CID 22326053
[4-propyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396767
5-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 107944164
4-propyl-3-(3,4,5-trifluorophenyl)-1,2,4-triazole
CID 113301320
4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366068
5-chloro-3-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 81440573

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride (CID 113366203) is 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride is Cn1c(-c2cc(F)c(F)c(F)c2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is QLRVUDNFVDIQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3O2S/c1-16-8(14-15-9(16)19(10,17)18)4-2-5(11)7(13)6(12)3-4/h2-3H,1H3.
What are the key properties of 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride?
4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 311.67 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).