6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C12H18N4O2S — CID 17475089

IUPAC6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC1CCCN(C(=O)CCc2n[nH]c(=S)[nH]c2=O)C1
InChIInChI=1S/C12H18N4O2S/c1-8-3-2-6-16(7-8)10(17)5-4-9-11(18)13-12(19)15-14-9/h8H,2-7H2,1H3,(H2,13,15,18,19)
InChIKeyMDAODXCNOUREMV-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.02
Rot. Bonds3

About 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 17475089) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID17475089
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC1CCCN(C(=O)CCc2n[nH]c(=S)[nH]c2=O)C1
InChIInChI=1S/C12H18N4O2S/c1-8-3-2-6-16(7-8)10(17)5-4-9-11(18)13-12(19)15-14-9/h8H,2-7H2,1H3,(H2,13,15,18,19)
InChIKeyMDAODXCNOUREMV-UHFFFAOYSA-N
XLogP1.02
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 41143827
3-(4-acetylpiperazin-1-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109018325
1-(3-methylpiperidin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 82021369
4-[(3R)-3-methylpiperidin-1-yl]-4-oxobutanoic acid
CID 40543101
4-methyl-5-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-morpholin-4-yl-1H-pyrimidin-6-one
CID 135667510
6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,4-benzoxazin-3-one
CID 110390255
6,8-dimethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1H-quinolin-2-one
CID 110331580
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]propan-1-one
CID 72874587
N-[[1-[3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanoyl]-3-methylpiperidin-4-yl]methyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 166377397
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 91833490

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 17475089) is 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC1CCCN(C(=O)CCc2n[nH]c(=S)[nH]c2=O)C1.
What is the InChIKey of 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is MDAODXCNOUREMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-8-3-2-6-16(7-8)10(17)5-4-9-11(18)13-12(19)15-14-9/h8H,2-7H2,1H3,(H2,13,15,18,19).
What are the key properties of 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 282.37 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 17475089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).