2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline

C18H17N5O2S — CID 162540348

IUPAC2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline
SMILESCOc1cccc(-c2nnc3n2N=C(c2ccc(OC)c(N)c2)CS3)c1
InChIInChI=1S/C18H17N5O2S/c1-24-13-5-3-4-12(8-13)17-20-21-18-23(17)22-15(10-26-18)11-6-7-16(25-2)14(19)9-11/h3-9H,10,19H2,1-2H3
InChIKeyCZUUCZLXFDWBCG-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.90
Rot. Bonds4

About 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline

2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline (PubChem CID 162540348) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline
PubChem CID162540348
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline
SMILESCOc1cccc(-c2nnc3n2N=C(c2ccc(OC)c(N)c2)CS3)c1
InChIInChI=1S/C18H17N5O2S/c1-24-13-5-3-4-12(8-13)17-20-21-18-23(17)22-15(10-26-18)11-6-7-16(25-2)14(19)9-11/h3-9H,10,19H2,1-2H3
InChIKeyCZUUCZLXFDWBCG-UHFFFAOYSA-N
XLogP2.90
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline?
The IUPAC name of 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline (CID 162540348) is 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline?
The canonical SMILES for 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline is COc1cccc(-c2nnc3n2N=C(c2ccc(OC)c(N)c2)CS3)c1.
What is the InChIKey of 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline?
The InChIKey is CZUUCZLXFDWBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-24-13-5-3-4-12(8-13)17-20-21-18-23(17)22-15(10-26-18)11-6-7-16(25-2)14(19)9-11/h3-9H,10,19H2,1-2H3.
What are the key properties of 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline?
2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline has a molecular weight of 367.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]aniline is sourced from PubChem (CID 162540348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).