3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C11H15N5OS — CID 103183417

IUPAC3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cnc(CSc2n[nH]c(=O)n2C)c(C)c1N
InChIInChI=1S/C11H15N5OS/c1-6-4-13-8(7(2)9(6)12)5-18-11-15-14-10(17)16(11)3/h4H,5H2,1-3H3,(H2,12,13)(H,14,17)
InChIKeyIGPTZTISLCJFMA-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.99
Rot. Bonds3

About 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 103183417) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID103183417
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCc1cnc(CSc2n[nH]c(=O)n2C)c(C)c1N
InChIInChI=1S/C11H15N5OS/c1-6-4-13-8(7(2)9(6)12)5-18-11-15-14-10(17)16(11)3/h4H,5H2,1-3H3,(H2,12,13)(H,14,17)
InChIKeyIGPTZTISLCJFMA-UHFFFAOYSA-N
XLogP0.99
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 103183417) is 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is Cc1cnc(CSc2n[nH]c(=O)n2C)c(C)c1N.
What is the InChIKey of 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is IGPTZTISLCJFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-6-4-13-8(7(2)9(6)12)5-18-11-15-14-10(17)16(11)3/h4H,5H2,1-3H3,(H2,12,13)(H,14,17).
What are the key properties of 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.34 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 103183417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).