3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide

C18H15N5O3S — CID 6625711

IUPAC3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nn3c(COc4ccccc4)nnc3s2)c1
InChIInChI=1S/C18H15N5O3S/c1-25-14-9-5-6-12(10-14)16(24)19-17-22-23-15(20-21-18(23)27-17)11-26-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,22,24)
InChIKeyQFNAVJLKVTVZBN-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.03
Rot. Bonds6

About 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide

3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (PubChem CID 6625711) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
PubChem CID6625711
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC Name3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nn3c(COc4ccccc4)nnc3s2)c1
InChIInChI=1S/C18H15N5O3S/c1-25-14-9-5-6-12(10-14)16(24)19-17-22-23-15(20-21-18(23)27-17)11-26-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,22,24)
InChIKeyQFNAVJLKVTVZBN-UHFFFAOYSA-N
XLogP3.03
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The IUPAC name of 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide (CID 6625711) is 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is COc1cccc(C(=O)Nc2nn3c(COc4ccccc4)nnc3s2)c1.
What is the InChIKey of 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
The InChIKey is QFNAVJLKVTVZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-25-14-9-5-6-12(10-14)16(24)19-17-22-23-15(20-21-18(23)27-17)11-26-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,19,22,24).
What are the key properties of 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide?
3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide has a molecular weight of 381.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide is sourced from PubChem (CID 6625711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).