4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C9H11N3S2 — CID 3765939

IUPAC4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H11N3S2/c1-6(2)12-8(10-11-9(12)13)7-4-3-5-14-7/h3-6H,1-2H3,(H,11,13)
InChIKeyFECBPIBGHFCASY-UHFFFAOYSA-N
MW225.34 g/mol
LogP3.25
Rot. Bonds2

About 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 3765939) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID3765939
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C9H11N3S2/c1-6(2)12-8(10-11-9(12)13)7-4-3-5-14-7/h3-6H,1-2H3,(H,11,13)
InChIKeyFECBPIBGHFCASY-UHFFFAOYSA-N
XLogP3.25
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 53.25
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-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 3765939) is 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FECBPIBGHFCASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-6(2)12-8(10-11-9(12)13)7-4-3-5-14-7/h3-6H,1-2H3,(H,11,13).
What are the key properties of 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 225.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3765939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).