4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione

C8H11ClN6S — CID 839208

IUPAC4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1nn(C)c(-c2n[nH]c(=S)n2N)c1Cl
InChIInChI=1S/C8H11ClN6S/c1-3-4-5(9)6(14(2)13-4)7-11-12-8(16)15(7)10/h3,10H2,1-2H3,(H,12,16)
InChIKeyOJBORRDBVXAOAG-UHFFFAOYSA-N
MW258.74 g/mol
LogP1.27
Rot. Bonds2

About 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 839208) has the molecular formula C8H11ClN6S and a molecular weight of 258.74 g/mol. Its IUPAC name is 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID839208
Molecular FormulaC8H11ClN6S
Molecular Weight258.74 g/mol
Exact Mass258.05
IUPAC Name4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1nn(C)c(-c2n[nH]c(=S)n2N)c1Cl
InChIInChI=1S/C8H11ClN6S/c1-3-4-5(9)6(14(2)13-4)7-11-12-8(16)15(7)10/h3,10H2,1-2H3,(H,12,16)
InChIKeyOJBORRDBVXAOAG-UHFFFAOYSA-N
XLogP1.27
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 839208) is 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione is CCc1nn(C)c(-c2n[nH]c(=S)n2N)c1Cl.
What is the InChIKey of 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OJBORRDBVXAOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN6S/c1-3-4-5(9)6(14(2)13-4)7-11-12-8(16)15(7)10/h3,10H2,1-2H3,(H,12,16).
What are the key properties of 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 258.74 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 839208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).