3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C10H11N7S — CID 95463576

IUPAC3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@@H](c1nn2c(C3CC3)nnc2s1)n1cncn1
InChIInChI=1S/C10H11N7S/c1-6(16-5-11-4-12-16)9-15-17-8(7-2-3-7)13-14-10(17)18-9/h4-7H,2-3H2,1H3/t6-/m0/s1
InChIKeyYOXZOWLEGUDJNB-LURJTMIESA-N
MW261.31 g/mol
LogP1.26
Rot. Bonds3

About 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 95463576) has the molecular formula C10H11N7S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID95463576
Molecular FormulaC10H11N7S
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC[C@@H](c1nn2c(C3CC3)nnc2s1)n1cncn1
InChIInChI=1S/C10H11N7S/c1-6(16-5-11-4-12-16)9-15-17-8(7-2-3-7)13-14-10(17)18-9/h4-7H,2-3H2,1H3/t6-/m0/s1
InChIKeyYOXZOWLEGUDJNB-LURJTMIESA-N
XLogP1.26
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanol
CID 114356350
3-benzyl-6-[1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56866497
1-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethanamine
CID 114355882
3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354358
2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114354437
3-cyclopentyl-6-(1-pyrazol-1-ylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56863654
3-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
CID 114355792
N-methyl-1-[3-(oxan-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 114354902
2-(3-cyclobutyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-methylpentan-1-amine
CID 114355828
3-cyclopentyl-6-(diethoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114356311
1-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-(1H-imidazol-5-yl)ethanamine
CID 114354474
6-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)heptan-2-amine
CID 114355597

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 95463576) is 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C[C@@H](c1nn2c(C3CC3)nnc2s1)n1cncn1.
What is the InChIKey of 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YOXZOWLEGUDJNB-LURJTMIESA-N. The full InChI is InChI=1S/C10H11N7S/c1-6(16-5-11-4-12-16)9-15-17-8(7-2-3-7)13-14-10(17)18-9/h4-7H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 261.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(1S)-1-(1,2,4-triazol-1-yl)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 95463576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).