4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

C12H18N6OS — CID 80892160

IUPAC4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNc1cc(Sc2n[nH]c(=O)n2CC)nc(C)n1
InChIInChI=1S/C12H18N6OS/c1-4-6-13-9-7-10(15-8(3)14-9)20-12-17-16-11(19)18(12)5-2/h7H,4-6H2,1-3H3,(H,16,19)(H,13,14,15)
InChIKeyNGSZEJDFWUDUCQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.66
Rot. Bonds6

About 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 80892160) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID80892160
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCCNc1cc(Sc2n[nH]c(=O)n2CC)nc(C)n1
InChIInChI=1S/C12H18N6OS/c1-4-6-13-9-7-10(15-8(3)14-9)20-12-17-16-11(19)18(12)5-2/h7H,4-6H2,1-3H3,(H,16,19)(H,13,14,15)
InChIKeyNGSZEJDFWUDUCQ-UHFFFAOYSA-N
XLogP1.66
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-ethyl-3-[[4-methyl-6-(propylamino)pyrimidin-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 80664663
4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928901
3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 80891780
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-methylpyridine-4-carboximidamide
CID 114769668
3-[(6-bromo-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63963474
4-ethyl-3-[[5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazol-5-one
CID 80651650
2-methyl-N-propyl-6-propylsulfanylpyrimidin-4-amine
CID 80886667
3-[6-(methylamino)-2-propylpyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80943637
2-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-propylpyrimidin-4-amine
CID 80891676
3-[(6-chloro-2-pyridinyl)sulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 63588823
3-[6-(ethylamino)-2-methylpyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785263
2-methyl-4-N-(2-methylsulfonylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80791910

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one (CID 80892160) is 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is CCCNc1cc(Sc2n[nH]c(=O)n2CC)nc(C)n1.
What is the InChIKey of 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is NGSZEJDFWUDUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-4-6-13-9-7-10(15-8(3)14-9)20-12-17-16-11(19)18(12)5-2/h7H,4-6H2,1-3H3,(H,16,19)(H,13,14,15).
What are the key properties of 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 294.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-methyl-6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80892160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).