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

C8H10ClN5S — CID 842831

IUPAC3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S
InChIInChI=1S/C8H10ClN5S/c1-3-14-7(10-11-8(14)15)6-5(9)4-13(2)12-6/h4H,3H2,1-2H3,(H,11,15)
InChIKeyCOKQJJWRZPSSLN-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.01
Rot. Bonds2

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

3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 842831) has the molecular formula C8H10ClN5S and a molecular weight of 243.72 g/mol. Its IUPAC name is 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID842831
Molecular FormulaC8H10ClN5S
Molecular Weight243.72 g/mol
Exact Mass243.03
IUPAC Name3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2nn(C)cc2Cl)n[nH]c1=S
InChIInChI=1S/C8H10ClN5S/c1-3-14-7(10-11-8(14)15)6-5(9)4-13(2)12-6/h4H,3H2,1-2H3,(H,11,15)
InChIKeyCOKQJJWRZPSSLN-UHFFFAOYSA-N
XLogP2.01
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.01
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 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 842831) is 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2nn(C)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is COKQJJWRZPSSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5S/c1-3-14-7(10-11-8(14)15)6-5(9)4-13(2)12-6/h4H,3H2,1-2H3,(H,11,15).
What are the key properties of 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 243.72 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methylpyrazol-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 842831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).