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

C13H19N5S2 — CID 82425450

IUPAC3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cnc(N3CCCCCC3)s2)n[nH]c1=S
InChIInChI=1S/C13H19N5S2/c1-2-18-11(15-16-12(18)19)10-9-14-13(20-10)17-7-5-3-4-6-8-17/h9H,2-8H2,1H3,(H,16,19)
InChIKeyGEVUOYSOTVAOPO-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.46
Rot. Bonds3

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

3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 82425450) has the molecular formula C13H19N5S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID82425450
Molecular FormulaC13H19N5S2
Molecular Weight309.46 g/mol
Exact Mass309.11
IUPAC Name3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cnc(N3CCCCCC3)s2)n[nH]c1=S
InChIInChI=1S/C13H19N5S2/c1-2-18-11(15-16-12(18)19)10-9-14-13(20-10)17-7-5-3-4-6-8-17/h9H,2-8H2,1H3,(H,16,19)
InChIKeyGEVUOYSOTVAOPO-UHFFFAOYSA-N
XLogP3.46
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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

4-ethyl-3-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82425346
4-ethyl-3-[2-(2-pyrrolidin-1-ylethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424953
4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 67070783
3-(azocan-1-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424246
4-propyl-3-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82424692
4-butyl-3-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 82515030
4-ethyl-3-(2-methyl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431238
4-ethyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 40585379
6-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridine-3-carbonitrile
CID 115389620
4-ethyl-3-(6-fluoro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 113299981
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
4-ethyl-3-[2-(2-methylpropyl)-4-propyl-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82432313

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 82425450) is 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cnc(N3CCCCCC3)s2)n[nH]c1=S.
What is the InChIKey of 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GEVUOYSOTVAOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S2/c1-2-18-11(15-16-12(18)19)10-9-14-13(20-10)17-7-5-3-4-6-8-17/h9H,2-8H2,1H3,(H,16,19).
What are the key properties of 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 309.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)-1,3-thiazol-5-yl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82425450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).