3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C13H20N6OS — CID 80883349

IUPAC3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNc1nc(C)nc(Sc2n[nH]c(=O)n2C(C)C)c1C
InChIInChI=1S/C13H20N6OS/c1-6-14-10-8(4)11(16-9(5)15-10)21-13-18-17-12(20)19(13)7(2)3/h7H,6H2,1-5H3,(H,17,20)(H,14,15,16)
InChIKeyITQJOWMBJPAQQF-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.14
Rot. Bonds5

About 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 80883349) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID80883349
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCNc1nc(C)nc(Sc2n[nH]c(=O)n2C(C)C)c1C
InChIInChI=1S/C13H20N6OS/c1-6-14-10-8(4)11(16-9(5)15-10)21-13-18-17-12(20)19(13)7(2)3/h7H,6H2,1-5H3,(H,17,20)(H,14,15,16)
InChIKeyITQJOWMBJPAQQF-UHFFFAOYSA-N
XLogP2.14
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-(ethylamino)-2,5-dimethylpyrimidin-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-methylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892604
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80892157
3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80891770
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
4-propan-2-yl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752353
3-[4-(ethylaminomethyl)-2-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63808800
4-ethyl-3-(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 81001123
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
N-ethyl-2,5-dimethyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrimidin-4-amine
CID 80891600
3-[[2-(methylamino)-7H-purin-6-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 114788345
methyl 5-amino-6-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxylate
CID 114409654
3-[[3,5-dichloro-6-(ethylamino)-2-pyridinyl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102761476

Frequently Asked Questions

What is the IUPAC name of 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 80883349) is 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCNc1nc(C)nc(Sc2n[nH]c(=O)n2C(C)C)c1C.
What is the InChIKey of 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is ITQJOWMBJPAQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-6-14-10-8(4)11(16-9(5)15-10)21-13-18-17-12(20)19(13)7(2)3/h7H,6H2,1-5H3,(H,17,20)(H,14,15,16).
What are the key properties of 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80883349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).