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

C18H11N5O2S — CID 3241813

IUPAC3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cccnc2)SC1
InChIInChI=1S/C18H11N5O2S/c24-17-13(8-11-4-1-2-6-15(11)25-17)14-10-26-18-21-20-16(23(18)22-14)12-5-3-7-19-9-12/h1-9H,10H2
InChIKeyHRCZFQANJVSIGR-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.80
Rot. Bonds2

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

3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one (PubChem CID 3241813) has the molecular formula C18H11N5O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one.

Molecular Properties

Compound Name3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one
PubChem CID3241813
Molecular FormulaC18H11N5O2S
Molecular Weight361.39 g/mol
Exact Mass361.06
IUPAC Name3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cccnc2)SC1
InChIInChI=1S/C18H11N5O2S/c24-17-13(8-11-4-1-2-6-15(11)25-17)14-10-26-18-21-20-16(23(18)22-14)12-5-3-7-19-9-12/h1-9H,10H2
InChIKeyHRCZFQANJVSIGR-UHFFFAOYSA-N
XLogP2.80
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one?
The IUPAC name of 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one (CID 3241813) is 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one.
What is the SMILES notation for 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one?
The canonical SMILES for 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one is O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cccnc2)SC1.
What is the InChIKey of 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one?
The InChIKey is HRCZFQANJVSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O2S/c24-17-13(8-11-4-1-2-6-15(11)25-17)14-10-26-18-21-20-16(23(18)22-14)12-5-3-7-19-9-12/h1-9H,10H2.
What are the key properties of 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one?
3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one has a molecular weight of 361.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one is sourced from PubChem (CID 3241813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).