4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline

C15H17N5S — CID 114355453

IUPAC4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
SMILESCc1cc(N)ccc1-c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C15H17N5S/c1-9-8-11(16)6-7-12(9)14-19-20-13(10-4-2-3-5-10)17-18-15(20)21-14/h6-8,10H,2-5,16H2,1H3
InChIKeyNOGWVUAIXKHGRF-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.40
Rot. Bonds2

About 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline

4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline (PubChem CID 114355453) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline.

Molecular Properties

Compound Name4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
PubChem CID114355453
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
SMILESCc1cc(N)ccc1-c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C15H17N5S/c1-9-8-11(16)6-7-12(9)14-19-20-13(10-4-2-3-5-10)17-18-15(20)21-14/h6-8,10H,2-5,16H2,1H3
InChIKeyNOGWVUAIXKHGRF-UHFFFAOYSA-N
XLogP3.40
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
CID 114355578
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylaniline
CID 114354248
5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811571
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114354376
6-(2,4-dimethylphenyl)-3-(1-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692819
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355737
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355483
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol
CID 114356248
3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrazin-2-amine
CID 114355525

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline?
The IUPAC name of 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline (CID 114355453) is 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline.
What is the SMILES notation for 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline?
The canonical SMILES for 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline is Cc1cc(N)ccc1-c1nn2c(C3CCCC3)nnc2s1.
What is the InChIKey of 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline?
The InChIKey is NOGWVUAIXKHGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-9-8-11(16)6-7-12(9)14-19-20-13(10-4-2-3-5-10)17-18-15(20)21-14/h6-8,10H,2-5,16H2,1H3.
What are the key properties of 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline?
4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline has a molecular weight of 299.40 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline is sourced from PubChem (CID 114355453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).