2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine

C14H17N5OS — CID 114355287

IUPAC2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine
SMILESCNCCc1ccccc1-c1nn2c(COC)nnc2s1
InChIInChI=1S/C14H17N5OS/c1-15-8-7-10-5-3-4-6-11(10)13-18-19-12(9-20-2)16-17-14(19)21-13/h3-6,15H,7-9H2,1-2H3
InChIKeyBYCZUCBDSVZBDV-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.76
Rot. Bonds6

About 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine

2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine (PubChem CID 114355287) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine
PubChem CID114355287
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine
SMILESCNCCc1ccccc1-c1nn2c(COC)nnc2s1
InChIInChI=1S/C14H17N5OS/c1-15-8-7-10-5-3-4-6-11(10)13-18-19-12(9-20-2)16-17-14(19)21-13/h3-6,15H,7-9H2,1-2H3
InChIKeyBYCZUCBDSVZBDV-UHFFFAOYSA-N
XLogP1.76
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine?
The IUPAC name of 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine (CID 114355287) is 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine?
The canonical SMILES for 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine is CNCCc1ccccc1-c1nn2c(COC)nnc2s1.
What is the InChIKey of 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine?
The InChIKey is BYCZUCBDSVZBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-15-8-7-10-5-3-4-6-11(10)13-18-19-12(9-20-2)16-17-14(19)21-13/h3-6,15H,7-9H2,1-2H3.
What are the key properties of 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine?
2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine has a molecular weight of 303.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-methylethanamine is sourced from PubChem (CID 114355287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).