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

C13H19N5S2 — CID 82515030

IUPAC4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2csc(N3CCCC3)n2)n[nH]c1=S
InChIInChI=1S/C13H19N5S2/c1-2-3-8-18-11(15-16-12(18)19)10-9-20-13(14-10)17-6-4-5-7-17/h9H,2-8H2,1H3,(H,16,19)
InChIKeyJTXFIXRVHNXYIH-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.46
Rot. Bonds5

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

4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 82515030) has the molecular formula C13H19N5S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID82515030
Molecular FormulaC13H19N5S2
Molecular Weight309.46 g/mol
Exact Mass309.11
IUPAC Name4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(-c2csc(N3CCCC3)n2)n[nH]c1=S
InChIInChI=1S/C13H19N5S2/c1-2-3-8-18-11(15-16-12(18)19)10-9-20-13(14-10)17-6-4-5-7-17/h9H,2-8H2,1H3,(H,16,19)
InChIKeyJTXFIXRVHNXYIH-UHFFFAOYSA-N
XLogP3.46
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 82425450
5-[2-(azepan-1-yl)-1,3-thiazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82514809
4-butyl-3-(2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-1H-1,2,4-triazole-5-thione
CID 82452245
4-(2-methylpropyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390973
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
4-(2-butyl-1,2,4-triazol-3-yl)-2-(4-phenylpiperazin-1-yl)-1,3-thiazole
CID 72935137
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
3-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methyl-1-propan-2-ylpyridin-2-one
CID 82525259
4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82425346
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
4-butyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 29071478
3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424246

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 82515030) is 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione is CCCCn1c(-c2csc(N3CCCC3)n2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JTXFIXRVHNXYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S2/c1-2-3-8-18-11(15-16-12(18)19)10-9-20-13(14-10)17-6-4-5-7-17/h9H,2-8H2,1H3,(H,16,19).
What are the key properties of 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 309.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82515030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).