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

C10H7BrN4S — CID 114893494

IUPAC5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1ncnc1Sc1ccc(Br)cc1C#N
InChIInChI=1S/C10H7BrN4S/c1-15-10(13-6-14-15)16-9-3-2-8(11)4-7(9)5-12/h2-4,6H,1H3
InChIKeyIRGRGJBVBCISJF-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.60
Rot. Bonds2

About 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 114893494) has the molecular formula C10H7BrN4S and a molecular weight of 295.17 g/mol. Its IUPAC name is 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID114893494
Molecular FormulaC10H7BrN4S
Molecular Weight295.17 g/mol
Exact Mass293.96
IUPAC Name5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1ncnc1Sc1ccc(Br)cc1C#N
InChIInChI=1S/C10H7BrN4S/c1-15-10(13-6-14-15)16-9-3-2-8(11)4-7(9)5-12/h2-4,6H,1H3
InChIKeyIRGRGJBVBCISJF-UHFFFAOYSA-N
XLogP2.60
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114905050
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 104604242
N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114063153
N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603352
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 104602805
4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113431913
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 104603360
(1S)-1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 113431748
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551511
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 113431740

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 114893494) is 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1ncnc1Sc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is IRGRGJBVBCISJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S/c1-15-10(13-6-14-15)16-9-3-2-8(11)4-7(9)5-12/h2-4,6H,1H3.
What are the key properties of 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 295.17 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 114893494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).