3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

C15H15N5OS — CID 2125120

IUPAC3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1nc(SCn2nnc3ccccc3c2=O)nc(C)c1C
InChIInChI=1S/C15H15N5OS/c1-9-10(2)16-15(17-11(9)3)22-8-20-14(21)12-6-4-5-7-13(12)18-19-20/h4-7H,8H2,1-3H3
InChIKeyTYXBORFANZAPFD-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.26
Rot. Bonds3

About 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 2125120) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID2125120
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCc1nc(SCn2nnc3ccccc3c2=O)nc(C)c1C
InChIInChI=1S/C15H15N5OS/c1-9-10(2)16-15(17-11(9)3)22-8-20-14(21)12-6-4-5-7-13(12)18-19-20/h4-7H,8H2,1-3H3
InChIKeyTYXBORFANZAPFD-UHFFFAOYSA-N
XLogP2.26
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 2125120) is 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is Cc1nc(SCn2nnc3ccccc3c2=O)nc(C)c1C.
What is the InChIKey of 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is TYXBORFANZAPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-9-10(2)16-15(17-11(9)3)22-8-20-14(21)12-6-4-5-7-13(12)18-19-20/h4-7H,8H2,1-3H3.
What are the key properties of 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 313.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2125120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).