6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H13ClN4OS — CID 10638583

IUPAC6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2n1N(CC1CO1)C(c1ccc(Cl)cc1)S2
InChIInChI=1S/C13H13ClN4OS/c1-8-15-16-13-18(8)17(6-11-7-19-11)12(20-13)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3
InChIKeyKXLSYIDTGOFZQQ-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.38
Rot. Bonds3

About 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 10638583) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID10638583
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2n1N(CC1CO1)C(c1ccc(Cl)cc1)S2
InChIInChI=1S/C13H13ClN4OS/c1-8-15-16-13-18(8)17(6-11-7-19-11)12(20-13)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3
InChIKeyKXLSYIDTGOFZQQ-UHFFFAOYSA-N
XLogP2.38
TPSA46.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 10638583) is 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2n1N(CC1CO1)C(c1ccc(Cl)cc1)S2.
What is the InChIKey of 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KXLSYIDTGOFZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c1-8-15-16-13-18(8)17(6-11-7-19-11)12(20-13)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 308.79 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-methyl-5-(oxiran-2-ylmethyl)-6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 10638583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).