6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

C16H14N6O2S2 — CID 135713272

IUPAC6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nn2c(nc1=O)SCC2CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H14N6O2S2/c1-9-13(23)18-16-22(21-9)11(8-26-16)7-25-15-17-14(24)12(19-20-15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,17,20,24)
InChIKeyPOKSCVMQQDFEKN-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.53
Rot. Bonds4

About 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (PubChem CID 135713272) has the molecular formula C16H14N6O2S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
PubChem CID135713272
Molecular FormulaC16H14N6O2S2
Molecular Weight386.46 g/mol
Exact Mass386.06
IUPAC Name6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one
SMILESCc1nn2c(nc1=O)SCC2CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H14N6O2S2/c1-9-13(23)18-16-22(21-9)11(8-26-16)7-25-15-17-14(24)12(19-20-15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,17,20,24)
InChIKeyPOKSCVMQQDFEKN-UHFFFAOYSA-N
XLogP1.53
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The IUPAC name of 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one (CID 135713272) is 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is Cc1nn2c(nc1=O)SCC2CSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
The InChIKey is POKSCVMQQDFEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S2/c1-9-13(23)18-16-22(21-9)11(8-26-16)7-25-15-17-14(24)12(19-20-15)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,17,20,24).
What are the key properties of 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one?
6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one has a molecular weight of 386.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135713272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).