3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole

C13H16ClN3O2S — CID 115397292

IUPAC3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
SMILESCC(C)(c1nnc(CCl)n1-c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H16ClN3O2S/c1-13(2,20(3,18)19)12-16-15-11(9-14)17(12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyYUHKRZMCCPNRNG-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.29
Rot. Bonds4

About 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole

3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole (PubChem CID 115397292) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
PubChem CID115397292
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole
SMILESCC(C)(c1nnc(CCl)n1-c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C13H16ClN3O2S/c1-13(2,20(3,18)19)12-16-15-11(9-14)17(12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyYUHKRZMCCPNRNG-UHFFFAOYSA-N
XLogP2.29
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 113301814
3-(chloromethyl)-4-phenyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397266
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazole-3-sulfonyl chloride
CID 113365995
[5-(2-methylbutan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 112592729
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968034
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968086

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole (CID 115397292) is 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole is CC(C)(c1nnc(CCl)n1-c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole?
The InChIKey is YUHKRZMCCPNRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-13(2,20(3,18)19)12-16-15-11(9-14)17(12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole?
3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole has a molecular weight of 313.81 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-methylsulfonylpropan-2-yl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115397292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).