3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole

C13H16BrN3O2S — CID 115399098

IUPAC3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H16BrN3O2S/c1-9(2)17-12(8-14)15-16-13(17)10-5-4-6-11(7-10)20(3,18)19/h4-7,9H,8H2,1-3H3
InChIKeyXAAMYEMHYHEASE-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.82
Rot. Bonds4

About 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115399098) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115399098
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1-c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H16BrN3O2S/c1-9(2)17-12(8-14)15-16-13(17)10-5-4-6-11(7-10)20(3,18)19/h4-7,9H,8H2,1-3H3
InChIKeyXAAMYEMHYHEASE-UHFFFAOYSA-N
XLogP2.82
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.82
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-(bromomethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115400112
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115398659
[4-ethyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396642
3-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]butanoic acid
CID 66042822
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
5-chloro-2-[(2R,3S)-3-[[4-cyclopropyl-5-(3-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158191133
2-[5-(3-methylsulfonylphenyl)tetrazol-1-yl]acetic acid
CID 66043770
3-(bromomethyl)-5-(2,6-difluoro-3-methylphenyl)-4-propan-2-yl-1,2,4-triazole
CID 82819206
2-bromo-5-(3-methylsulfonylphenyl)-1,3,4-thiadiazole
CID 63383604
3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
CID 115399263
(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
CID 171383542
3-(bromomethyl)-5-[(2,6-difluorophenyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 115399026

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole (CID 115399098) is 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1-c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is XAAMYEMHYHEASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-9(2)17-12(8-14)15-16-13(17)10-5-4-6-11(7-10)20(3,18)19/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 358.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-methylsulfonylphenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115399098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).