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

C10H7BrN4S — CID 82798703

IUPAC3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1ccc(C#N)cc1Br
InChIInChI=1S/C10H7BrN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3
InChIKeyHJQFNJYYGDUDIB-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.60
Rot. Bonds2

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

3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 82798703) has the molecular formula C10H7BrN4S and a molecular weight of 295.17 g/mol. Its IUPAC name is 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID82798703
Molecular FormulaC10H7BrN4S
Molecular Weight295.17 g/mol
Exact Mass293.96
IUPAC Name3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCn1cnnc1Sc1ccc(C#N)cc1Br
InChIInChI=1S/C10H7BrN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3
InChIKeyHJQFNJYYGDUDIB-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 82798703) is 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cn1cnnc1Sc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is HJQFNJYYGDUDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4S/c1-15-6-13-14-10(15)16-9-3-2-7(5-12)4-8(9)11/h2-4,6H,1H3.
What are the key properties of 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
3-bromo-4-[(4-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 3-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 82798703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).