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

C7H9N5S2 — CID 64571546

IUPAC3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(c1nccs1)n1c(N)n[nH]c1=S
InChIInChI=1S/C7H9N5S2/c1-4(5-9-2-3-14-5)12-6(8)10-11-7(12)13/h2-4H,1H3,(H2,8,10)(H,11,13)
InChIKeyQIMKLZHMBZXMLJ-UHFFFAOYSA-N
MW227.32 g/mol
LogP1.59
Rot. Bonds2

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

3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 64571546) has the molecular formula C7H9N5S2 and a molecular weight of 227.32 g/mol. Its IUPAC name is 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID64571546
Molecular FormulaC7H9N5S2
Molecular Weight227.32 g/mol
Exact Mass227.03
IUPAC Name3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCC(c1nccs1)n1c(N)n[nH]c1=S
InChIInChI=1S/C7H9N5S2/c1-4(5-9-2-3-14-5)12-6(8)10-11-7(12)13/h2-4H,1H3,(H2,8,10)(H,11,13)
InChIKeyQIMKLZHMBZXMLJ-UHFFFAOYSA-N
XLogP1.59
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-6-[1-(1,3-thiazol-2-yl)ethyl]imidazo[4,5-d]pyrazol-5-amine
CID 79296870
3-amino-4-[1-(4-methoxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 66242232
3-[1-(1,3-thiazol-2-yl)ethyl]imidazo[4,5-b]pyridin-2-amine
CID 79289847
5,7-difluoro-3-[1-(1,3-thiazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 115508421
7-methyl-1-[1-(1,3-thiazol-2-yl)ethyl]benzimidazol-2-amine
CID 113333995
7-methyl-3-[1-(1,3-thiazol-2-yl)ethyl]imidazo[4,5-b]pyridin-2-amine
CID 79293782
3-amino-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 64573015
1-[1-(1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
CID 64955458
3-amino-4-(1-cyclopentylethyl)-1H-1,2,4-triazole-5-thione
CID 64574533
2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-1,3-thiazole
CID 66211376
2-(1-iodoethyl)-1,3-thiazole
CID 89231680
N-[1-(1,3-thiazol-2-yl)ethyl]propan-2-amine
CID 46785150

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 64571546) is 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is CC(c1nccs1)n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is QIMKLZHMBZXMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5S2/c1-4(5-9-2-3-14-5)12-6(8)10-11-7(12)13/h2-4H,1H3,(H2,8,10)(H,11,13).
What are the key properties of 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 227.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64571546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).