2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C11H12N6OS — CID 136723564

IUPAC2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1cnc(CNCc2nc3ccsc3c(=O)[nH]2)n1
InChIInChI=1S/C11H12N6OS/c1-17-6-13-8(16-17)4-12-5-9-14-7-2-3-19-10(7)11(18)15-9/h2-3,6,12H,4-5H2,1H3,(H,14,15,18)
InChIKeyXTKQXIUZTHDFFA-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.40
Rot. Bonds4

About 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136723564) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136723564
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCn1cnc(CNCc2nc3ccsc3c(=O)[nH]2)n1
InChIInChI=1S/C11H12N6OS/c1-17-6-13-8(16-17)4-12-5-9-14-7-2-3-19-10(7)11(18)15-9/h2-3,6,12H,4-5H2,1H3,(H,14,15,18)
InChIKeyXTKQXIUZTHDFFA-UHFFFAOYSA-N
XLogP0.40
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136836633
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673
2-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811821
2-[(2-hydroxybutylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136969537
2-[(2-cyclopropylpropylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137000182
2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136852752
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136703815
2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135992616
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136842313
2-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870191

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136723564) is 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cn1cnc(CNCc2nc3ccsc3c(=O)[nH]2)n1.
What is the InChIKey of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XTKQXIUZTHDFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-17-6-13-8(16-17)4-12-5-9-14-7-2-3-19-10(7)11(18)15-9/h2-3,6,12H,4-5H2,1H3,(H,14,15,18).
What are the key properties of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 276.32 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136723564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).