4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

C14H18N4O2S2 — CID 2120348

IUPAC4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n[nH]c1=S
InChIInChI=1S/C14H18N4O2S2/c1-2-18-13(15-16-14(18)21)11-6-5-7-12(10-11)22(19,20)17-8-3-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H,16,21)
InChIKeyHMOVMLOEUGBELM-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.41
Rot. Bonds4

About 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2120348) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2120348
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n[nH]c1=S
InChIInChI=1S/C14H18N4O2S2/c1-2-18-13(15-16-14(18)21)11-6-5-7-12(10-11)22(19,20)17-8-3-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H,16,21)
InChIKeyHMOVMLOEUGBELM-UHFFFAOYSA-N
XLogP2.41
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione (CID 2120348) is 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HMOVMLOEUGBELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-2-18-13(15-16-14(18)21)11-6-5-7-12(10-11)22(19,20)17-8-3-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H,16,21).
What are the key properties of 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 338.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2120348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).