4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one

C12H19N5O2S — CID 21454637

IUPAC4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one
SMILESCOC1CCCCC1c1nnc(N2CNN(C)C2=O)s1
InChIInChI=1S/C12H19N5O2S/c1-16-12(18)17(7-13-16)11-15-14-10(20-11)8-5-3-4-6-9(8)19-2/h8-9,13H,3-7H2,1-2H3
InChIKeyNVDAZDNWTRLOEM-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.54
Rot. Bonds3

About 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one

4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one (PubChem CID 21454637) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one
PubChem CID21454637
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one
SMILESCOC1CCCCC1c1nnc(N2CNN(C)C2=O)s1
InChIInChI=1S/C12H19N5O2S/c1-16-12(18)17(7-13-16)11-15-14-10(20-11)8-5-3-4-6-9(8)19-2/h8-9,13H,3-7H2,1-2H3
InChIKeyNVDAZDNWTRLOEM-UHFFFAOYSA-N
XLogP1.54
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one (CID 21454637) is 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one is COC1CCCCC1c1nnc(N2CNN(C)C2=O)s1.
What is the InChIKey of 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one?
The InChIKey is NVDAZDNWTRLOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-16-12(18)17(7-13-16)11-15-14-10(20-11)8-5-3-4-6-9(8)19-2/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one?
4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one has a molecular weight of 297.38 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxycyclohexyl)-1,3,4-thiadiazol-2-yl]-2-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21454637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).