3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

C11H16N6OS — CID 80654642

IUPAC3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cc(N)nc(CSc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C11H16N6OS/c1-6(2)17-10(18)15-16-11(17)19-5-9-13-7(3)4-8(12)14-9/h4,6H,5H2,1-3H3,(H,15,18)(H2,12,13,14)
InChIKeyZQAJHRUXDOTANC-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.13
Rot. Bonds4

About 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 80654642) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID80654642
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Name3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCc1cc(N)nc(CSc2n[nH]c(=O)n2C(C)C)n1
InChIInChI=1S/C11H16N6OS/c1-6(2)17-10(18)15-16-11(17)19-5-9-13-7(3)4-8(12)14-9/h4,6H,5H2,1-3H3,(H,15,18)(H2,12,13,14)
InChIKeyZQAJHRUXDOTANC-UHFFFAOYSA-N
XLogP1.13
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 80654642) is 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is Cc1cc(N)nc(CSc2n[nH]c(=O)n2C(C)C)n1.
What is the InChIKey of 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is ZQAJHRUXDOTANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-6(2)17-10(18)15-16-11(17)19-5-9-13-7(3)4-8(12)14-9/h4,6H,5H2,1-3H3,(H,15,18)(H2,12,13,14).
What are the key properties of 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 280.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-6-methylpyrimidin-2-yl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80654642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).