3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C12H18N6OS — CID 80891770

IUPAC3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(C)nc(NC)c2C)n[nH]c1=O
InChIInChI=1S/C12H18N6OS/c1-5-6-18-11(19)16-17-12(18)20-10-7(2)9(13-4)14-8(3)15-10/h5-6H2,1-4H3,(H,16,19)(H,13,14,15)
InChIKeyJLVIRZNYRROSDC-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.58
Rot. Bonds5

About 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 80891770) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID80891770
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2nc(C)nc(NC)c2C)n[nH]c1=O
InChIInChI=1S/C12H18N6OS/c1-5-6-18-11(19)16-17-12(18)20-10-7(2)9(13-4)14-8(3)15-10/h5-6H2,1-4H3,(H,16,19)(H,13,14,15)
InChIKeyJLVIRZNYRROSDC-UHFFFAOYSA-N
XLogP1.58
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80883349
4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752352
4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 81001123
3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80943637
3-(3-aminoquinoxalin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 102988910
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 113317092
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80650643
3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 114047902
3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 103077103
3-(2-aminoquinazolin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80883153
4-chloro-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpyrimidine-5-carbaldehyde
CID 80726197
3-(2-methylpropylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 78765597

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 80891770) is 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2nc(C)nc(NC)c2C)n[nH]c1=O.
What is the InChIKey of 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JLVIRZNYRROSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-5-6-18-11(19)16-17-12(18)20-10-7(2)9(13-4)14-8(3)15-10/h5-6H2,1-4H3,(H,16,19)(H,13,14,15).
What are the key properties of 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 294.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80891770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).