3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

C14H15BrN6O2S — CID 55998020

IUPAC3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESNn1c(SCCCN2C(=O)CNC2=O)nnc1-c1ccccc1Br
InChIInChI=1S/C14H15BrN6O2S/c15-10-5-2-1-4-9(10)12-18-19-14(21(12)16)24-7-3-6-20-11(22)8-17-13(20)23/h1-2,4-5H,3,6-8,16H2,(H,17,23)
InChIKeyQIHANXMUEQOBHK-UHFFFAOYSA-N
MW411.29 g/mol
LogP1.46
Rot. Bonds6

About 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione

3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (PubChem CID 55998020) has the molecular formula C14H15BrN6O2S and a molecular weight of 411.29 g/mol. Its IUPAC name is 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
PubChem CID55998020
Molecular FormulaC14H15BrN6O2S
Molecular Weight411.29 g/mol
Exact Mass410.02
IUPAC Name3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
SMILESNn1c(SCCCN2C(=O)CNC2=O)nnc1-c1ccccc1Br
InChIInChI=1S/C14H15BrN6O2S/c15-10-5-2-1-4-9(10)12-18-19-14(21(12)16)24-7-3-6-20-11(22)8-17-13(20)23/h1-2,4-5H,3,6-8,16H2,(H,17,23)
InChIKeyQIHANXMUEQOBHK-UHFFFAOYSA-N
XLogP1.46
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione (CID 55998020) is 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is Nn1c(SCCCN2C(=O)CNC2=O)nnc1-c1ccccc1Br.
What is the InChIKey of 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
The InChIKey is QIHANXMUEQOBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6O2S/c15-10-5-2-1-4-9(10)12-18-19-14(21(12)16)24-7-3-6-20-11(22)8-17-13(20)23/h1-2,4-5H,3,6-8,16H2,(H,17,23).
What are the key properties of 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione?
3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione has a molecular weight of 411.29 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55998020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).