N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide

C14H15N5O3S — CID 22517840

IUPACN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide
SMILESCCC(=O)Nc1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1
InChIInChI=1S/C14H15N5O3S/c1-4-11(20)15-13-18-19-12(16-17-14(19)23-13)8-5-6-9(21-2)10(7-8)22-3/h5-7H,4H2,1-3H3,(H,15,18,20)
InChIKeyAAJHISQAYDTJTG-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.22
Rot. Bonds5

About N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide

N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide (PubChem CID 22517840) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide
PubChem CID22517840
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC NameN-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide
SMILESCCC(=O)Nc1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1
InChIInChI=1S/C14H15N5O3S/c1-4-11(20)15-13-18-19-12(16-17-14(19)23-13)8-5-6-9(21-2)10(7-8)22-3/h5-7H,4H2,1-3H3,(H,15,18,20)
InChIKeyAAJHISQAYDTJTG-UHFFFAOYSA-N
XLogP2.22
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide (CID 22517840) is N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide is CCC(=O)Nc1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide?
The InChIKey is AAJHISQAYDTJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-4-11(20)15-13-18-19-12(16-17-14(19)23-13)8-5-6-9(21-2)10(7-8)22-3/h5-7H,4H2,1-3H3,(H,15,18,20).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide?
N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide has a molecular weight of 333.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propanamide is sourced from PubChem (CID 22517840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).