1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile

C11H9BrN4O2S — CID 24604308

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C11H9BrN4O2S/c12-9-1-3-10(4-2-9)19(17,18)6-5-16-8-14-11(7-13)15-16/h1-4,8H,5-6H2
InChIKeyUSRIBGCWECCKBP-UHFFFAOYSA-N
MW341.19 g/mol
LogP1.39
Rot. Bonds4

About 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 24604308) has the molecular formula C11H9BrN4O2S and a molecular weight of 341.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID24604308
Molecular FormulaC11H9BrN4O2S
Molecular Weight341.19 g/mol
Exact Mass339.96
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCS(=O)(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C11H9BrN4O2S/c12-9-1-3-10(4-2-9)19(17,18)6-5-16-8-14-11(7-13)15-16/h1-4,8H,5-6H2
InChIKeyUSRIBGCWECCKBP-UHFFFAOYSA-N
XLogP1.39
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(Benzenesulfonyl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 25962401
3-[(3-Bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole
CID 84595713
3-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 41957975
3-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17469268
3-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-4-ethyl-1,2,4-triazole
CID 24578191
3-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 41951866
1-[2-(Benzenesulfinyl)ethyl]-1,2,4-triazole-3-carbonitrile
CID 47241842
[5-[2-(4-Bromophenyl)sulfonylethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315109
1-ethyl-5-[2-(phenylsulfonyl)ethyl]-1H-1,2,4-triazole
CID 72923216
1-(2-Phenylsulfanylethyl)-1,2,4-triazole-3-carbonitrile
CID 79228389
4-bromo-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 80351304
4-[2-(3-Bromophenyl)sulfonylethyl]-1,2,4-triazole
CID 84590951

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile (CID 24604308) is 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCS(=O)(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is USRIBGCWECCKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2S/c12-9-1-3-10(4-2-9)19(17,18)6-5-16-8-14-11(7-13)15-16/h1-4,8H,5-6H2.
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 341.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 24604308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).