4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile

C15H9BrN4O2S — CID 164807046

IUPAC4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3Br)nn2)cc1
InChIInChI=1S/C15H9BrN4O2S/c16-14-4-2-1-3-13(14)15-10-20(19-18-15)23(21,22)12-7-5-11(9-17)6-8-12/h1-8,10H
InChIKeyICAKWCGMHJEVQV-UHFFFAOYSA-N
MW389.23 g/mol
LogP2.82
Rot. Bonds3

About 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile

4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile (PubChem CID 164807046) has the molecular formula C15H9BrN4O2S and a molecular weight of 389.23 g/mol. Its IUPAC name is 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile
PubChem CID164807046
Molecular FormulaC15H9BrN4O2S
Molecular Weight389.23 g/mol
Exact Mass387.96
IUPAC Name4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3Br)nn2)cc1
InChIInChI=1S/C15H9BrN4O2S/c16-14-4-2-1-3-13(14)15-10-20(19-18-15)23(21,22)12-7-5-11(9-17)6-8-12/h1-8,10H
InChIKeyICAKWCGMHJEVQV-UHFFFAOYSA-N
XLogP2.82
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)sulfonyl-4-phenyltriazole
CID 51350838
1,4-bis(2-bromophenyl)triazole
CID 102455877
4-[2-[bis(ethylsulfanyl)methyl]-4-bromophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 138971106
4-(3-methylphenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 142734107
4-(2-bromophenyl)-1-(4-bromophenyl)triazole
CID 102455880
4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 71623276
5-(2-bromophenyl)-1-methyltriazole-4-carbonitrile
CID 82207678
4-[1-(benzenesulfonyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175995945
4-[2-bromo-5-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]phenyl]benzonitrile
CID 159138263
4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
CID 56646494
4-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylbenzonitrile
CID 102743888
4-imidazo[4,5-b]pyridin-3-ylsulfonylbenzonitrile
CID 178021909

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile (CID 164807046) is 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3Br)nn2)cc1.
What is the InChIKey of 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile?
The InChIKey is ICAKWCGMHJEVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN4O2S/c16-14-4-2-1-3-13(14)15-10-20(19-18-15)23(21,22)12-7-5-11(9-17)6-8-12/h1-8,10H.
What are the key properties of 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile?
4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile has a molecular weight of 389.23 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromophenyl)triazol-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 164807046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).