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

C15H17N5S — CID 114355578

IUPAC2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
SMILESCc1cccc(-c2nn3c(C4CCCC4)nnc3s2)c1N
InChIInChI=1S/C15H17N5S/c1-9-5-4-8-11(12(9)16)14-19-20-13(10-6-2-3-7-10)17-18-15(20)21-14/h4-5,8,10H,2-3,6-7,16H2,1H3
InChIKeyCBIQAHARQZQTAI-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.40
Rot. Bonds2

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

2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline (PubChem CID 114355578) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline.

Molecular Properties

Compound Name2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
PubChem CID114355578
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
SMILESCc1cccc(-c2nn3c(C4CCCC4)nnc3s2)c1N
InChIInChI=1S/C15H17N5S/c1-9-5-4-8-11(12(9)16)14-19-20-13(10-6-2-3-7-10)17-18-15(20)21-14/h4-5,8,10H,2-3,6-7,16H2,1H3
InChIKeyCBIQAHARQZQTAI-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-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355737
4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355453
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355483
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4,5-dimethylaniline
CID 114354248
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114355888
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)-3-fluoroaniline
CID 114354329
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114354376
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 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline?
The IUPAC name of 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline (CID 114355578) is 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline.
What is the SMILES notation for 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline?
The canonical SMILES for 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline is Cc1cccc(-c2nn3c(C4CCCC4)nnc3s2)c1N.
What is the InChIKey of 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline?
The InChIKey is CBIQAHARQZQTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-9-5-4-8-11(12(9)16)14-19-20-13(10-6-2-3-7-10)17-18-15(20)21-14/h4-5,8,10H,2-3,6-7,16H2,1H3.
What are the key properties of 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline?
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-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 2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline is sourced from PubChem (CID 114355578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).