3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C9H16N4OS — CID 16768017

IUPAC3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-7(2)13-8(10-11-9(13)15)12-3-5-14-6-4-12/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyMDMVLVNCJGZVRR-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.36
Rot. Bonds2

About 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16768017) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID16768017
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-7(2)13-8(10-11-9(13)15)12-3-5-14-6-4-12/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyMDMVLVNCJGZVRR-UHFFFAOYSA-N
XLogP1.36
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 16768017) is 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(N2CCOCC2)n[nH]c1=S.
What is the InChIKey of 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MDMVLVNCJGZVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-7(2)13-8(10-11-9(13)15)12-3-5-14-6-4-12/h7H,3-6H2,1-2H3,(H,11,15).
What are the key properties of 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 228.32 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16768017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).