3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one

C14H13N3OS — CID 1434539

IUPAC3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one
SMILESCc1sc2nnn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C14H13N3OS/c1-9-10(2)19-13-12(9)14(18)17(16-15-13)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyKEMPERFMJHPYKZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.52
Rot. Bonds2

About 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one

3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one (PubChem CID 1434539) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one
PubChem CID1434539
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one
SMILESCc1sc2nnn(Cc3ccccc3)c(=O)c2c1C
InChIInChI=1S/C14H13N3OS/c1-9-10(2)19-13-12(9)14(18)17(16-15-13)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyKEMPERFMJHPYKZ-UHFFFAOYSA-N
XLogP2.52
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one?
The IUPAC name of 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one (CID 1434539) is 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one.
What is the SMILES notation for 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one?
The canonical SMILES for 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one is Cc1sc2nnn(Cc3ccccc3)c(=O)c2c1C.
What is the InChIKey of 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one?
The InChIKey is KEMPERFMJHPYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9-10(2)19-13-12(9)14(18)17(16-15-13)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one?
3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one has a molecular weight of 271.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,6-dimethylthieno[2,3-d]triazin-4-one is sourced from PubChem (CID 1434539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).