3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole

C12H14BrN3O2S — CID 84595713

IUPAC3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole
SMILESCCn1c(C)nnc1CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O2S/c1-3-16-9(2)14-15-12(16)8-19(17,18)11-6-4-5-10(13)7-11/h4-7H,3,8H2,1-2H3
InChIKeyPHVYIOFMXZNKAD-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.34
Rot. Bonds4

About 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole

3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole (PubChem CID 84595713) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole
PubChem CID84595713
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole
SMILESCCn1c(C)nnc1CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3O2S/c1-3-16-9(2)14-15-12(16)8-19(17,18)11-6-4-5-10(13)7-11/h4-7H,3,8H2,1-2H3
InChIKeyPHVYIOFMXZNKAD-UHFFFAOYSA-N
XLogP2.34
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole (CID 84595713) is 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole is CCn1c(C)nnc1CS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole?
The InChIKey is PHVYIOFMXZNKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-3-16-9(2)14-15-12(16)8-19(17,18)11-6-4-5-10(13)7-11/h4-7H,3,8H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole?
3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole has a molecular weight of 344.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole is sourced from PubChem (CID 84595713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).