3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

C13H12ClN5S — CID 114355888

IUPAC3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1cccc(Cl)c1-c1nn2c(C3CCC3)nnc2s1
InChIInChI=1S/C13H12ClN5S/c14-8-5-2-6-9(15)10(8)12-18-19-11(7-3-1-4-7)16-17-13(19)20-12/h2,5-7H,1,3-4,15H2
InChIKeyXDQOUDKQAYOPHO-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.36
Rot. Bonds2

About 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline

3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (PubChem CID 114355888) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
PubChem CID114355888
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
SMILESNc1cccc(Cl)c1-c1nn2c(C3CCC3)nnc2s1
InChIInChI=1S/C13H12ClN5S/c14-8-5-2-6-9(15)10(8)12-18-19-11(7-3-1-4-7)16-17-13(19)20-12/h2,5-7H,1,3-4,15H2
InChIKeyXDQOUDKQAYOPHO-UHFFFAOYSA-N
XLogP3.36
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.36
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
3,6-dichloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107050348
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-fluoroaniline
CID 114354329
4-chloro-3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 106502405
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
CID 114355578
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-2-amine
CID 114355802
5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
CID 107811571
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrazin-2-amine
CID 114355525
3-(3-cyclohexyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrazin-2-amine
CID 114353641
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5-fluoroaniline
CID 114355547
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-N-methylaniline
CID 114355733

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The IUPAC name of 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline (CID 114355888) is 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline.
What is the SMILES notation for 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The canonical SMILES for 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is Nc1cccc(Cl)c1-c1nn2c(C3CCC3)nnc2s1.
What is the InChIKey of 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
The InChIKey is XDQOUDKQAYOPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c14-8-5-2-6-9(15)10(8)12-18-19-11(7-3-1-4-7)16-17-13(19)20-12/h2,5-7H,1,3-4,15H2.
What are the key properties of 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline?
3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline has a molecular weight of 305.79 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline is sourced from PubChem (CID 114355888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).