3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one

C18H12N4O2S2 — CID 24778281

IUPAC3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one
SMILESO=c1oc2c(ccc3ccccc32)cc1C1=Nn2c(CS)nnc2SC1
InChIInChI=1S/C18H12N4O2S2/c23-17-13(14-9-26-18-20-19-15(8-25)22(18)21-14)7-11-6-5-10-3-1-2-4-12(10)16(11)24-17/h1-7,25H,8-9H2
InChIKeyOBUGOHNXMRDPSJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.33
Rot. Bonds2

About 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one

3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one (PubChem CID 24778281) has the molecular formula C18H12N4O2S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one
PubChem CID24778281
Molecular FormulaC18H12N4O2S2
Molecular Weight380.45 g/mol
Exact Mass380.04
IUPAC Name3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one
SMILESO=c1oc2c(ccc3ccccc32)cc1C1=Nn2c(CS)nnc2SC1
InChIInChI=1S/C18H12N4O2S2/c23-17-13(14-9-26-18-20-19-15(8-25)22(18)21-14)7-11-6-5-10-3-1-2-4-12(10)16(11)24-17/h1-7,25H,8-9H2
InChIKeyOBUGOHNXMRDPSJ-UHFFFAOYSA-N
XLogP3.33
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one?
The IUPAC name of 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one (CID 24778281) is 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one.
What is the SMILES notation for 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one?
The canonical SMILES for 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one is O=c1oc2c(ccc3ccccc32)cc1C1=Nn2c(CS)nnc2SC1.
What is the InChIKey of 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one?
The InChIKey is OBUGOHNXMRDPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S2/c23-17-13(14-9-26-18-20-19-15(8-25)22(18)21-14)7-11-6-5-10-3-1-2-4-12(10)16(11)24-17/h1-7,25H,8-9H2.
What are the key properties of 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one?
3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one has a molecular weight of 380.45 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(sulfanylmethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzo[h]chromen-2-one is sourced from PubChem (CID 24778281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).