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

C10H7BrN4S — CID 114905050

IUPAC4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1ncnc1Sc1cc(Br)ccc1C#N
InChIInChI=1S/C10H7BrN4S/c1-15-10(13-6-14-15)16-9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3
InChIKeyOYJFSWJZSMONHF-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.60
Rot. Bonds2

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

4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 114905050) has the molecular formula C10H7BrN4S and a molecular weight of 295.17 g/mol. Its IUPAC name is 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID114905050
Molecular FormulaC10H7BrN4S
Molecular Weight295.17 g/mol
Exact Mass293.96
IUPAC Name4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1ncnc1Sc1cc(Br)ccc1C#N
InChIInChI=1S/C10H7BrN4S/c1-15-10(13-6-14-15)16-9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3
InChIKeyOYJFSWJZSMONHF-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

5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 114893494
4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 104604242
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
CID 114905007
N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603352
4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113431913
4-bromo-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 114904973
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
CID 114063153
4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile
CID 102924874
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
4-bromo-2-(4-hydroxyphenyl)sulfanylbenzonitrile
CID 114906905
1-[3-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 104603360

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 114905050) is 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1ncnc1Sc1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is OYJFSWJZSMONHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S/c1-15-10(13-6-14-15)16-9-4-8(11)3-2-7(9)5-12/h2-4,6H,1H3.
What are the key properties of 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
4-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 4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 114905050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).