6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one

C15H19N5OS — CID 126775111

IUPAC6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3nnc(C(C)C)n3C)cnc2s1
InChIInChI=1S/C15H19N5OS/c1-5-10-6-11-14(22-10)16-8-20(15(11)21)7-12-17-18-13(9(2)3)19(12)4/h6,8-9H,5,7H2,1-4H3
InChIKeyPQYFMEUCBJTRGD-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.32
Rot. Bonds4

About 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 126775111) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID126775111
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3nnc(C(C)C)n3C)cnc2s1
InChIInChI=1S/C15H19N5OS/c1-5-10-6-11-14(22-10)16-8-20(15(11)21)7-12-17-18-13(9(2)3)19(12)4/h6,8-9H,5,7H2,1-4H3
InChIKeyPQYFMEUCBJTRGD-UHFFFAOYSA-N
XLogP2.32
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 126775111) is 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(Cc3nnc(C(C)C)n3C)cnc2s1.
What is the InChIKey of 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PQYFMEUCBJTRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-5-10-6-11-14(22-10)16-8-20(15(11)21)7-12-17-18-13(9(2)3)19(12)4/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 317.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126775111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).