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

C18H12ClN5O2S — CID 6602870

IUPAC3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one;hydrochloride
SMILESCl.O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cccnc2)SC1
InChIInChI=1S/C18H11N5O2S.ClH/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;1H
InChIKeyINRLPPCRQYTHHF-UHFFFAOYSA-N
MW397.85 g/mol
LogP3.23
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;hydrochloride

3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one;hydrochloride (PubChem CID 6602870) has the molecular formula C18H12ClN5O2S and a molecular weight of 397.85 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;hydrochloride.

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;hydrochloride
PubChem CID6602870
Molecular FormulaC18H12ClN5O2S
Molecular Weight397.85 g/mol
Exact Mass397.04
IUPAC Name3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one;hydrochloride
SMILESCl.O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cccnc2)SC1
InChIInChI=1S/C18H11N5O2S.ClH/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;1H
InChIKeyINRLPPCRQYTHHF-UHFFFAOYSA-N
XLogP3.23
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662866
6-(4-methoxyphenyl)-3-(pyridin-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663229
6-(2,5-dimethoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663502
1-[[4-(2-Propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2472287
6-(4-methoxyphenyl)-3-(pyridin-4-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 936270
2-((4-(4-ethoxyphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 1155035
6-(4-ethoxyphenyl)-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662251
6-(4-ethoxyphenyl)-3-(pyridin-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662445
4-[[4-(2-Fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 2105962
4-[[4-(4-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2411257
2-[5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl]-pyridine
CID 653839
4-[4-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2415195

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;hydrochloride?
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;hydrochloride (CID 6602870) is 3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is INRLPPCRQYTHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O2S.ClH/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;1H.
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;hydrochloride?
3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one;hydrochloride has a molecular weight of 397.85 g/mol, XLogP of 3.23, 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;hydrochloride is sourced from PubChem (CID 6602870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).