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

C17H15N5O2S — CID 141457993

IUPAC2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOc1ccc(-c2nnc3sc(-c4ccc(OC)c(N)c4)nn23)cc1
InChIInChI=1S/C17H15N5O2S/c1-23-12-6-3-10(4-7-12)15-19-20-17-22(15)21-16(25-17)11-5-8-14(24-2)13(18)9-11/h3-9H,18H2,1-2H3
InChIKeyMPBUPVNOCKXMNO-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.12
Rot. Bonds4

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

2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 141457993) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID141457993
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOc1ccc(-c2nnc3sc(-c4ccc(OC)c(N)c4)nn23)cc1
InChIInChI=1S/C17H15N5O2S/c1-23-12-6-3-10(4-7-12)15-19-20-17-22(15)21-16(25-17)11-5-8-14(24-2)13(18)9-11/h3-9H,18H2,1-2H3
InChIKeyMPBUPVNOCKXMNO-UHFFFAOYSA-N
XLogP3.12
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.12
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-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 141457993) is 2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is COc1ccc(-c2nnc3sc(-c4ccc(OC)c(N)c4)nn23)cc1.
What is the InChIKey of 2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is MPBUPVNOCKXMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-23-12-6-3-10(4-7-12)15-19-20-17-22(15)21-16(25-17)11-5-8-14(24-2)13(18)9-11/h3-9H,18H2,1-2H3.
What are the key properties of 2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
2-methoxy-5-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 353.41 g/mol, XLogP of 3.12, 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-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 141457993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).