4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

C17H14BrN5OS — CID 40930824

IUPAC4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(-c3ccccc3Br)n2N)cc1
InChIInChI=1S/C17H14BrN5OS/c18-15-4-2-1-3-14(15)16-21-22-17(23(16)20)25-10-9-24-13-7-5-12(11-19)6-8-13/h1-8H,9-10,20H2
InChIKeyJMMXOEXHCVDMED-UHFFFAOYSA-N
MW416.30 g/mol
LogP3.46
Rot. Bonds6

About 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 40930824) has the molecular formula C17H14BrN5OS and a molecular weight of 416.30 g/mol. Its IUPAC name is 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID40930824
Molecular FormulaC17H14BrN5OS
Molecular Weight416.30 g/mol
Exact Mass415.01
IUPAC Name4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nnc(-c3ccccc3Br)n2N)cc1
InChIInChI=1S/C17H14BrN5OS/c18-15-4-2-1-3-14(15)16-21-22-17(23(16)20)25-10-9-24-13-7-5-12(11-19)6-8-13/h1-8H,9-10,20H2
InChIKeyJMMXOEXHCVDMED-UHFFFAOYSA-N
XLogP3.46
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4767527
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 7955042
4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 30064736
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 5157782
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzonitrile
CID 42976429
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358962
(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358961
3-(2-bromophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691864
3-(2-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 47105910
3-(2-bromophenyl)-5-(cyclohexylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 7358967

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (CID 40930824) is 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is N#Cc1ccc(OCCSc2nnc(-c3ccccc3Br)n2N)cc1.
What is the InChIKey of 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is JMMXOEXHCVDMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5OS/c18-15-4-2-1-3-14(15)16-21-22-17(23(16)20)25-10-9-24-13-7-5-12(11-19)6-8-13/h1-8H,9-10,20H2.
What are the key properties of 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 416.30 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 40930824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).