3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole

C9H8BrN3O2S — CID 726126

IUPAC3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole
SMILESCS(=O)(=O)c1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C9H8BrN3O2S/c1-16(14,15)9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
InChIKeyCCQNHHHQXYOSMJ-UHFFFAOYSA-N
MW302.15 g/mol
LogP1.64
Rot. Bonds2

About 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole

3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole (PubChem CID 726126) has the molecular formula C9H8BrN3O2S and a molecular weight of 302.15 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole
PubChem CID726126
Molecular FormulaC9H8BrN3O2S
Molecular Weight302.15 g/mol
Exact Mass300.95
IUPAC Name3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole
SMILESCS(=O)(=O)c1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C9H8BrN3O2S/c1-16(14,15)9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
InChIKeyCCQNHHHQXYOSMJ-UHFFFAOYSA-N
XLogP1.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole (CID 726126) is 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole is CS(=O)(=O)c1nc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole?
The InChIKey is CCQNHHHQXYOSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2S/c1-16(14,15)9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13).
What are the key properties of 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole?
3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole has a molecular weight of 302.15 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole is sourced from PubChem (CID 726126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).