3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

C17H18BrN3O3S — CID 4776207

IUPAC3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(-c2ccc(COc3ccc(Br)cc3)o2)n[nH]c1=S
InChIInChI=1S/C17H18BrN3O3S/c1-22-10-2-9-21-16(19-20-17(21)25)15-8-7-14(24-15)11-23-13-5-3-12(18)4-6-13/h3-8H,2,9-11H2,1H3,(H,20,25)
InChIKeyPGQJKMJFWHEROL-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.58
Rot. Bonds8

About 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4776207) has the molecular formula C17H18BrN3O3S and a molecular weight of 424.32 g/mol. Its IUPAC name is 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID4776207
Molecular FormulaC17H18BrN3O3S
Molecular Weight424.32 g/mol
Exact Mass423.03
IUPAC Name3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(-c2ccc(COc3ccc(Br)cc3)o2)n[nH]c1=S
InChIInChI=1S/C17H18BrN3O3S/c1-22-10-2-9-21-16(19-20-17(21)25)15-8-7-14(24-15)11-23-13-5-3-12(18)4-6-13/h3-8H,2,9-11H2,1H3,(H,20,25)
InChIKeyPGQJKMJFWHEROL-UHFFFAOYSA-N
XLogP4.58
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 4776207) is 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is COCCCn1c(-c2ccc(COc3ccc(Br)cc3)o2)n[nH]c1=S.
What is the InChIKey of 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PGQJKMJFWHEROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3S/c1-22-10-2-9-21-16(19-20-17(21)25)15-8-7-14(24-15)11-23-13-5-3-12(18)4-6-13/h3-8H,2,9-11H2,1H3,(H,20,25).
What are the key properties of 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 424.32 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4776207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).