3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C12H18N6OS — CID 80892604

IUPAC3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNc1ncc(C)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C12H18N6OS/c1-5-13-10-14-6-8(4)9(15-10)20-12-17-16-11(19)18(12)7(2)3/h6-7H,5H2,1-4H3,(H,16,19)(H,13,14,15)
InChIKeyAPLIUTQMBSZKDL-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.83
Rot. Bonds5

About 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 80892604) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID80892604
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNc1ncc(C)c(Sc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C12H18N6OS/c1-5-13-10-14-6-8(4)9(15-10)20-12-17-16-11(19)18(12)7(2)3/h6-7H,5H2,1-4H3,(H,16,19)(H,13,14,15)
InChIKeyAPLIUTQMBSZKDL-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892157
3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80883349
N-ethyl-5-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 80882882
3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114788345
N-ethyl-5-methyl-4-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
CID 106928372
N-ethyl-5-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 80893375
3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63808800
3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80928785
3-[2-(ethylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 103334802
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboxylic acid
CID 62883314
N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine
CID 80892340
3-(6-fluoropyrimidin-4-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 115417363

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 80892604) is 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCNc1ncc(C)c(Sc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is APLIUTQMBSZKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-5-13-10-14-6-8(4)9(15-10)20-12-17-16-11(19)18(12)7(2)3/h6-7H,5H2,1-4H3,(H,16,19)(H,13,14,15).
What are the key properties of 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 294.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-5-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80892604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).