5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride

C10H8ClF2N3O2S — CID 113366215

IUPAC5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(Cc2ccc(F)c(F)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H8ClF2N3O2S/c1-16-9(14-15-10(16)19(11,17)18)5-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3
InChIKeySHHWPEKOXRNBMJ-UHFFFAOYSA-N
MW307.71 g/mol
LogP1.61
Rot. Bonds3

About 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride

5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 113366215) has the molecular formula C10H8ClF2N3O2S and a molecular weight of 307.71 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
PubChem CID113366215
Molecular FormulaC10H8ClF2N3O2S
Molecular Weight307.71 g/mol
Exact Mass307.00
IUPAC Name5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride
SMILESCn1c(Cc2ccc(F)c(F)c2)nnc1S(=O)(=O)Cl
InChIInChI=1S/C10H8ClF2N3O2S/c1-16-9(14-15-10(16)19(11,17)18)5-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3
InChIKeySHHWPEKOXRNBMJ-UHFFFAOYSA-N
XLogP1.61
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-5-(3,4,5-trifluorophenyl)-1,2,4-triazole-3-sulfonyl chloride
CID 113366203
3-(chloromethyl)-5-[(3,4-difluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 115398566
[5-[(3,4-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396125
5-[(2,3-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonamide
CID 113366501
1-(3,4-difluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 54965620
4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-2-methylbutanoic acid
CID 80541426
3-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfinyl]-4-methyl-1,2,4-triazole
CID 56726249
5-chloro-N-[(3,4-difluorophenyl)methyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 3689918
4-[5-[(3,4-difluorophenyl)methyl]tetrazol-1-yl]-3-methylbutanoic acid
CID 81067960
5-[(3,4-difluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-amine
CID 104605112
8-[(3,4-difluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 115925795
5-(4-ethylphenyl)-2-fluorobenzenesulfonyl chloride
CID 82308252

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride (CID 113366215) is 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride is Cn1c(Cc2ccc(F)c(F)c2)nnc1S(=O)(=O)Cl.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is SHHWPEKOXRNBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3O2S/c1-16-9(14-15-10(16)19(11,17)18)5-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3.
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride?
5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 307.71 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-4-methyl-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 113366215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).