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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Related Compounds

3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453909
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382
N-(2,4-dichlorophenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)acetamide
CID 154805279
3-[2-(azepan-1-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
CID 7453906
3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 167795225
1-benzyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 15994737
3-[(3-chlorophenyl)methyl]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 23411045
(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1193790
2-(5,6-dimethyl-4-oxothieno[2,3-d]triazin-3-yl)propanoic acid
CID 82019431
(7S)-3-[(4-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733639
(7R)-3-[(3-chlorophenyl)methyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 733656
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 31116992

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).