3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one

C11H17N5O3S — CID 63313431

IUPAC3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
SMILESCC(C)n1c(CN)nnc1SCC(=O)N1CCOC1=O
InChIInChI=1S/C11H17N5O3S/c1-7(2)16-8(5-12)13-14-10(16)20-6-9(17)15-3-4-19-11(15)18/h7H,3-6,12H2,1-2H3
InChIKeyMVDUCBNZDPSSJL-UHFFFAOYSA-N
MW299.36 g/mol
LogP0.39
Rot. Bonds5

About 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one

3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 63313431) has the molecular formula C11H17N5O3S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
PubChem CID63313431
Molecular FormulaC11H17N5O3S
Molecular Weight299.36 g/mol
Exact Mass299.11
IUPAC Name3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
SMILESCC(C)n1c(CN)nnc1SCC(=O)N1CCOC1=O
InChIInChI=1S/C11H17N5O3S/c1-7(2)16-8(5-12)13-14-10(16)20-6-9(17)15-3-4-19-11(15)18/h7H,3-6,12H2,1-2H3
InChIKeyMVDUCBNZDPSSJL-UHFFFAOYSA-N
XLogP0.39
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one (CID 63313431) is 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one is CC(C)n1c(CN)nnc1SCC(=O)N1CCOC1=O.
What is the InChIKey of 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is MVDUCBNZDPSSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S/c1-7(2)16-8(5-12)13-14-10(16)20-6-9(17)15-3-4-19-11(15)18/h7H,3-6,12H2,1-2H3.
What are the key properties of 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one?
3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 299.36 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 63313431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).