5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one

C11H17N3O2 — CID 164642257

IUPAC5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one
SMILESCn1c(C2CC2)nn(C[C@H]2CCOC2)c1=O
InChIInChI=1S/C11H17N3O2/c1-13-10(9-2-3-9)12-14(11(13)15)6-8-4-5-16-7-8/h8-9H,2-7H2,1H3/t8-/m1/s1
InChIKeyMUDRAKWFAJEZNB-MRVPVSSYSA-N
MW223.28 g/mol
LogP0.50
Rot. Bonds3

About 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one

5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one (PubChem CID 164642257) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one
PubChem CID164642257
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one
SMILESCn1c(C2CC2)nn(C[C@H]2CCOC2)c1=O
InChIInChI=1S/C11H17N3O2/c1-13-10(9-2-3-9)12-14(11(13)15)6-8-4-5-16-7-8/h8-9H,2-7H2,1H3/t8-/m1/s1
InChIKeyMUDRAKWFAJEZNB-MRVPVSSYSA-N
XLogP0.50
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one (CID 164642257) is 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one is Cn1c(C2CC2)nn(C[C@H]2CCOC2)c1=O.
What is the InChIKey of 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one?
The InChIKey is MUDRAKWFAJEZNB-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-13-10(9-2-3-9)12-14(11(13)15)6-8-4-5-16-7-8/h8-9H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one?
5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one has a molecular weight of 223.28 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-methyl-2-[[(3R)-oxolan-3-yl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 164642257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).