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

C17H21N5S — CID 663158

IUPAC4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C17H21N5S/c1-21(2)14-10-8-13(9-11-14)16-20-22-15(18-19-17(22)23-16)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3
InChIKeyJXORJWOWSGPADJ-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.97
Rot. Bonds3

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

4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline (PubChem CID 663158) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline
PubChem CID663158
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1
InChIInChI=1S/C17H21N5S/c1-21(2)14-10-8-13(9-11-14)16-20-22-15(18-19-17(22)23-16)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3
InChIKeyJXORJWOWSGPADJ-UHFFFAOYSA-N
XLogP3.97
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline (CID 663158) is 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2nn3c(C4CCCCC4)nnc3s2)cc1.
What is the InChIKey of 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline?
The InChIKey is JXORJWOWSGPADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-21(2)14-10-8-13(9-11-14)16-20-22-15(18-19-17(22)23-16)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3.
What are the key properties of 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline?
4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline has a molecular weight of 327.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N,N-dimethylaniline is sourced from PubChem (CID 663158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).