5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine

C14H16N6S — CID 107811571

IUPAC5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nn3c(C4CCCC4)nnc3s2)c1
InChIInChI=1S/C14H16N6S/c15-10-5-9(6-11(16)7-10)13-19-20-12(8-3-1-2-4-8)17-18-14(20)21-13/h5-8H,1-4,15-16H2
InChIKeyYHTJFSISTJNUSE-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.67
Rot. Bonds2

About 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine

5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine (PubChem CID 107811571) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
PubChem CID107811571
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nn3c(C4CCCC4)nnc3s2)c1
InChIInChI=1S/C14H16N6S/c15-10-5-9(6-11(16)7-10)13-19-20-12(8-3-1-2-4-8)17-18-14(20)21-13/h5-8H,1-4,15-16H2
InChIKeyYHTJFSISTJNUSE-UHFFFAOYSA-N
XLogP2.67
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyridin-2-amine
CID 114355802
4-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-3-methylaniline
CID 114355453
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
[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methanamine
CID 82048308
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-fluoroaniline
CID 114355741
5-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenol
CID 114356248
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)-1H-1,2,4-triazol-3-amine
CID 114355459
2-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-6-methylaniline
CID 114355578
3,6-dichloro-2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107050348

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine?
The IUPAC name of 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine (CID 107811571) is 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine is Nc1cc(N)cc(-c2nn3c(C4CCCC4)nnc3s2)c1.
What is the InChIKey of 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine?
The InChIKey is YHTJFSISTJNUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c15-10-5-9(6-11(16)7-10)13-19-20-12(8-3-1-2-4-8)17-18-14(20)21-13/h5-8H,1-4,15-16H2.
What are the key properties of 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine?
5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine has a molecular weight of 300.39 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzene-1,3-diamine is sourced from PubChem (CID 107811571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).