5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H17N5OS — CID 5222843

IUPAC5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]c2nc(=S)[nH]n2c(=O)c1CN1CCCCC1
InChIInChI=1S/C12H17N5OS/c1-8-9(7-16-5-3-2-4-6-16)10(18)17-11(13-8)14-12(19)15-17/h2-7H2,1H3,(H2,13,14,15,19)
InChIKeyVLNMJEOBXZJTDV-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.37
Rot. Bonds2

About 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 5222843) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID5222843
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]c2nc(=S)[nH]n2c(=O)c1CN1CCCCC1
InChIInChI=1S/C12H17N5OS/c1-8-9(7-16-5-3-2-4-6-16)10(18)17-11(13-8)14-12(19)15-17/h2-7H2,1H3,(H2,13,14,15,19)
InChIKeyVLNMJEOBXZJTDV-UHFFFAOYSA-N
XLogP1.37
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
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 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 5222843) is 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1[nH]c2nc(=S)[nH]n2c(=O)c1CN1CCCCC1.
What is the InChIKey of 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VLNMJEOBXZJTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-8-9(7-16-5-3-2-4-6-16)10(18)17-11(13-8)14-12(19)15-17/h2-7H2,1H3,(H2,13,14,15,19).
What are the key properties of 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 279.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(piperidin-1-ylmethyl)-2-sulfanylidene-1,4-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 5222843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).