3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

C10H11Br2N3OS2 — CID 4775402

IUPAC3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C10H11Br2N3OS2/c1-16-4-2-3-15-9(13-14-10(15)17)7-5-6(11)8(12)18-7/h5H,2-4H2,1H3,(H,14,17)
InChIKeyOTMPERVTKJHTQX-UHFFFAOYSA-N
MW413.16 g/mol
LogP4.23
Rot. Bonds5

About 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione

3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4775402) has the molecular formula C10H11Br2N3OS2 and a molecular weight of 413.16 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
PubChem CID4775402
Molecular FormulaC10H11Br2N3OS2
Molecular Weight413.16 g/mol
Exact Mass410.87
IUPAC Name3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C10H11Br2N3OS2/c1-16-4-2-3-15-9(13-14-10(15)17)7-5-6(11)8(12)18-7/h5H,2-4H2,1H3,(H,14,17)
InChIKeyOTMPERVTKJHTQX-UHFFFAOYSA-N
XLogP4.23
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.16
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4,5-dibromothiophen-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-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione (CID 4775402) is 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is COCCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OTMPERVTKJHTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N3OS2/c1-16-4-2-3-15-9(13-14-10(15)17)7-5-6(11)8(12)18-7/h5H,2-4H2,1H3,(H,14,17).
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione?
3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 413.16 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).