4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one

C11H16N8OS — CID 80882363

IUPAC4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNc1nc(Sc2n[nH]c(=O)n2C)nc(N2CCCC2)n1
InChIInChI=1S/C11H16N8OS/c1-12-7-13-8(19-5-3-4-6-19)15-9(14-7)21-11-17-16-10(20)18(11)2/h3-6H2,1-2H3,(H,16,20)(H,12,13,14,15)
InChIKeyVKWAEXMBDOHRFE-UHFFFAOYSA-N
MW308.37 g/mol
LogP0.09
Rot. Bonds4

About 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 80882363) has the molecular formula C11H16N8OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID80882363
Molecular FormulaC11H16N8OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC Name4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one
SMILESCNc1nc(Sc2n[nH]c(=O)n2C)nc(N2CCCC2)n1
InChIInChI=1S/C11H16N8OS/c1-12-7-13-8(19-5-3-4-6-19)15-9(14-7)21-11-17-16-10(20)18(11)2/h3-6H2,1-2H3,(H,16,20)(H,12,13,14,15)
InChIKeyVKWAEXMBDOHRFE-UHFFFAOYSA-N
XLogP0.09
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-pyrimidin-6-one
CID 80873934
4-(4-bromophenyl)sulfanyl-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80873438
3-[(4-hydrazinyl-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80929135
N-methyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80894979
N-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80882736
N-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80882713
3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 80891698
3-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 80891867
3-[[4-(azepan-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]oxy]-1H-pyridazin-6-one
CID 29139852
3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 80892466
3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]propane-1,2-diol
CID 80895143
3-(4-aminopyrimidin-2-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 116798261

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one (CID 80882363) is 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one is CNc1nc(Sc2n[nH]c(=O)n2C)nc(N2CCCC2)n1.
What is the InChIKey of 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VKWAEXMBDOHRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N8OS/c1-12-7-13-8(19-5-3-4-6-19)15-9(14-7)21-11-17-16-10(20)18(11)2/h3-6H2,1-2H3,(H,16,20)(H,12,13,14,15).
What are the key properties of 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 308.37 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(methylamino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80882363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).