3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile

C11H9BrN4OS — CID 86783397

IUPAC3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile
SMILESCS(=O)c1nncn1Cc1ccc(C#N)cc1Br
InChIInChI=1S/C11H9BrN4OS/c1-18(17)11-15-14-7-16(11)6-9-3-2-8(5-13)4-10(9)12/h2-4,7H,6H2,1H3
InChIKeyMKAODBBITSFDIF-UHFFFAOYSA-N
MW325.19 g/mol
LogP1.70
Rot. Bonds3

About 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile

3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile (PubChem CID 86783397) has the molecular formula C11H9BrN4OS and a molecular weight of 325.19 g/mol. Its IUPAC name is 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile
PubChem CID86783397
Molecular FormulaC11H9BrN4OS
Molecular Weight325.19 g/mol
Exact Mass323.97
IUPAC Name3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile
SMILESCS(=O)c1nncn1Cc1ccc(C#N)cc1Br
InChIInChI=1S/C11H9BrN4OS/c1-18(17)11-15-14-7-16(11)6-9-3-2-8(5-13)4-10(9)12/h2-4,7H,6H2,1H3
InChIKeyMKAODBBITSFDIF-UHFFFAOYSA-N
XLogP1.70
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-chloro-2-fluorophenyl)methyl]-3-[(R)-methylsulfinyl]-1,2,4-triazole
CID 99826958
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 66309151
methyl 4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzoate
CID 96525701
3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile
CID 166609655
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 82798703
4-(aminooxymethyl)-3-bromobenzonitrile
CID 130051911
3-bromo-4-(3-bromopropyl)benzonitrile
CID 130849742
3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 66308132
methyl (3R)-1-[(2-bromo-4-cyanophenyl)methyl]-3-fluoropyrrolidine-3-carboxylate
CID 99851991
3-bromo-4-(3-methylsulfinylpropylamino)benzonitrile
CID 115777416

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile?
The IUPAC name of 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile (CID 86783397) is 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile is CS(=O)c1nncn1Cc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile?
The InChIKey is MKAODBBITSFDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4OS/c1-18(17)11-15-14-7-16(11)6-9-3-2-8(5-13)4-10(9)12/h2-4,7H,6H2,1H3.
What are the key properties of 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile?
3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile has a molecular weight of 325.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 86783397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).