4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline

C20H21N5S — CID 35074450

IUPAC4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
SMILESCc1ccc(Cc2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1C
InChIInChI=1S/C20H21N5S/c1-13-5-6-15(11-14(13)2)12-18-23-25-19(21-22-20(25)26-18)16-7-9-17(10-8-16)24(3)4/h5-11H,12H2,1-4H3
InChIKeyIPCUQNZTDLEJLD-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.13
Rot. Bonds4

About 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline

4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline (PubChem CID 35074450) has the molecular formula C20H21N5S and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
PubChem CID35074450
Molecular FormulaC20H21N5S
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
SMILESCc1ccc(Cc2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1C
InChIInChI=1S/C20H21N5S/c1-13-5-6-15(11-14(13)2)12-18-23-25-19(21-22-20(25)26-18)16-7-9-17(10-8-16)24(3)4/h5-11H,12H2,1-4H3
InChIKeyIPCUQNZTDLEJLD-UHFFFAOYSA-N
XLogP4.13
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline (CID 35074450) is 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline is Cc1ccc(Cc2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1C.
What is the InChIKey of 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline?
The InChIKey is IPCUQNZTDLEJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5S/c1-13-5-6-15(11-14(13)2)12-18-23-25-19(21-22-20(25)26-18)16-7-9-17(10-8-16)24(3)4/h5-11H,12H2,1-4H3.
What are the key properties of 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline?
4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline has a molecular weight of 363.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 35074450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).