4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one

C12H21N3O4S — CID 106992459

IUPAC4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCOCC(C)OCC(O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H21N3O4S/c1-8(5-18-2)19-6-10(16)7-20-12-14-13-11(17)15(12)9-3-4-9/h8-10,16H,3-7H2,1-2H3,(H,13,17)
InChIKeyRMFJABZXFDXKGZ-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.41
Rot. Bonds9

About 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 106992459) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID106992459
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCOCC(C)OCC(O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C12H21N3O4S/c1-8(5-18-2)19-6-10(16)7-20-12-14-13-11(17)15(12)9-3-4-9/h8-10,16H,3-7H2,1-2H3,(H,13,17)
InChIKeyRMFJABZXFDXKGZ-UHFFFAOYSA-N
XLogP0.41
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 106992459) is 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one is COCC(C)OCC(O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is RMFJABZXFDXKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-8(5-18-2)19-6-10(16)7-20-12-14-13-11(17)15(12)9-3-4-9/h8-10,16H,3-7H2,1-2H3,(H,13,17).
What are the key properties of 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 303.38 g/mol, XLogP of 0.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106992459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).