4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C11H14ClN3S2 — CID 54954473

IUPAC4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1C(C)c1ccc(Cl)s1
InChIInChI=1S/C11H14ClN3S2/c1-6(2)10-13-14-11(16)15(10)7(3)8-4-5-9(12)17-8/h4-7H,1-3H3,(H,14,16)
InChIKeyIULUFXIBQCVYDS-UHFFFAOYSA-N
MW287.84 g/mol
LogP4.39
Rot. Bonds3

About 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 54954473) has the molecular formula C11H14ClN3S2 and a molecular weight of 287.84 g/mol. Its IUPAC name is 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID54954473
Molecular FormulaC11H14ClN3S2
Molecular Weight287.84 g/mol
Exact Mass287.03
IUPAC Name4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1C(C)c1ccc(Cl)s1
InChIInChI=1S/C11H14ClN3S2/c1-6(2)10-13-14-11(16)15(10)7(3)8-4-5-9(12)17-8/h4-7H,1-3H3,(H,14,16)
InChIKeyIULUFXIBQCVYDS-UHFFFAOYSA-N
XLogP4.39
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.84
LogP ≤ 54.39
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-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 54954473) is 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1C(C)c1ccc(Cl)s1.
What is the InChIKey of 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is IULUFXIBQCVYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3S2/c1-6(2)10-13-14-11(16)15(10)7(3)8-4-5-9(12)17-8/h4-7H,1-3H3,(H,14,16).
What are the key properties of 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 287.84 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chlorothiophen-2-yl)ethyl]-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54954473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).