5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one

C17H13N5OS — CID 154804997

IUPAC5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(C=Cc3cn(-c4ccccc4)nn3)[nH]c(=O)c12
InChIInChI=1S/C17H13N5OS/c1-11-10-24-17-15(11)16(23)18-14(19-17)8-7-12-9-22(21-20-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,23)
InChIKeyLBGUCFGPIMNJFF-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.04
Rot. Bonds3

About 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 154804997) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID154804997
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1csc2nc(C=Cc3cn(-c4ccccc4)nn3)[nH]c(=O)c12
InChIInChI=1S/C17H13N5OS/c1-11-10-24-17-15(11)16(23)18-14(19-17)8-7-12-9-22(21-20-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,23)
InChIKeyLBGUCFGPIMNJFF-UHFFFAOYSA-N
XLogP3.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 154804997) is 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(C=Cc3cn(-c4ccccc4)nn3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LBGUCFGPIMNJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS/c1-11-10-24-17-15(11)16(23)18-14(19-17)8-7-12-9-22(21-20-12)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,23).
What are the key properties of 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 335.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(1-phenyltriazol-4-yl)ethenyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 154804997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).