3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione

C12H19N5OS — CID 31979639

IUPAC3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione
SMILESCn1cnnc1C1CCN(CN2CCOC2=S)CC1
InChIInChI=1S/C12H19N5OS/c1-15-8-13-14-11(15)10-2-4-16(5-3-10)9-17-6-7-18-12(17)19/h8,10H,2-7,9H2,1H3
InChIKeyFSRGJLWAYJFTNH-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.57
Rot. Bonds3

About 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione

3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione (PubChem CID 31979639) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione.

Molecular Properties

Compound Name3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione
PubChem CID31979639
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione
SMILESCn1cnnc1C1CCN(CN2CCOC2=S)CC1
InChIInChI=1S/C12H19N5OS/c1-15-8-13-14-11(15)10-2-4-16(5-3-10)9-17-6-7-18-12(17)19/h8,10H,2-7,9H2,1H3
InChIKeyFSRGJLWAYJFTNH-UHFFFAOYSA-N
XLogP0.57
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione?
The IUPAC name of 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione (CID 31979639) is 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione.
What is the SMILES notation for 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione?
The canonical SMILES for 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione is Cn1cnnc1C1CCN(CN2CCOC2=S)CC1.
What is the InChIKey of 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione?
The InChIKey is FSRGJLWAYJFTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-15-8-13-14-11(15)10-2-4-16(5-3-10)9-17-6-7-18-12(17)19/h8,10H,2-7,9H2,1H3.
What are the key properties of 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione?
3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione has a molecular weight of 281.38 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazolidine-2-thione is sourced from PubChem (CID 31979639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).