4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

C15H15BrN4S — CID 78762826

IUPAC4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESC=CCn1c(SCCCC#N)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN4S/c1-2-10-20-14(12-5-7-13(16)8-6-12)18-19-15(20)21-11-4-3-9-17/h2,5-8H,1,3-4,10-11H2
InChIKeyBFSQNXCHAAMLTK-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.29
Rot. Bonds7

About 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile

4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 78762826) has the molecular formula C15H15BrN4S and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID78762826
Molecular FormulaC15H15BrN4S
Molecular Weight363.28 g/mol
Exact Mass362.02
IUPAC Name4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESC=CCn1c(SCCCC#N)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN4S/c1-2-10-20-14(12-5-7-13(16)8-6-12)18-19-15(20)21-11-4-3-9-17/h2,5-8H,1,3-4,10-11H2
InChIKeyBFSQNXCHAAMLTK-UHFFFAOYSA-N
XLogP4.29
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 84601903
5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]pentanenitrile
CID 112784313
1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 112784279
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332
2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2673020
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
4-(5-pentylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)pyridine
CID 78885404
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2575354
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)acetamide
CID 4794524
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 78764746

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 78762826) is 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is C=CCn1c(SCCCC#N)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is BFSQNXCHAAMLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4S/c1-2-10-20-14(12-5-7-13(16)8-6-12)18-19-15(20)21-11-4-3-9-17/h2,5-8H,1,3-4,10-11H2.
What are the key properties of 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 363.28 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 78762826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).