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

C10H11Br2N3S2 — CID 4775495

IUPAC4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C10H11Br2N3S2/c1-2-3-4-15-9(13-14-10(15)16)7-5-6(11)8(12)17-7/h5H,2-4H2,1H3,(H,14,16)
InChIKeyOIWOYTIZEMTXCD-UHFFFAOYSA-N
MW397.16 g/mol
LogP4.99
Rot. Bonds4

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

4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4775495) has the molecular formula C10H11Br2N3S2 and a molecular weight of 397.16 g/mol. Its IUPAC name is 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4775495
Molecular FormulaC10H11Br2N3S2
Molecular Weight397.16 g/mol
Exact Mass394.88
IUPAC Name4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C10H11Br2N3S2/c1-2-3-4-15-9(13-14-10(15)16)7-5-6(11)8(12)17-7/h5H,2-4H2,1H3,(H,14,16)
InChIKeyOIWOYTIZEMTXCD-UHFFFAOYSA-N
XLogP4.99
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.16
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 4775495) is 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OIWOYTIZEMTXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N3S2/c1-2-3-4-15-9(13-14-10(15)16)7-5-6(11)8(12)17-7/h5H,2-4H2,1H3,(H,14,16).
What are the key properties of 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 397.16 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).