3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one

C14H12ClN3OS — CID 7453909

IUPAC3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
SMILESCc1sc2nnn(Cc3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C14H12ClN3OS/c1-8-9(2)20-13-12(8)14(19)18(17-16-13)7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3
InChIKeyMQYQBRBLKBCNSE-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.17
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one

3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one (PubChem CID 7453909) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
PubChem CID7453909
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one
SMILESCc1sc2nnn(Cc3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C14H12ClN3OS/c1-8-9(2)20-13-12(8)14(19)18(17-16-13)7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3
InChIKeyMQYQBRBLKBCNSE-UHFFFAOYSA-N
XLogP3.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one (CID 7453909) is 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one is Cc1sc2nnn(Cc3ccc(Cl)cc3)c(=O)c2c1C.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one?
The InChIKey is MQYQBRBLKBCNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c1-8-9(2)20-13-12(8)14(19)18(17-16-13)7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one?
3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one has a molecular weight of 305.79 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5,6-dimethylthieno[2,3-d]triazin-4-one is sourced from PubChem (CID 7453909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).