3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole

C11H16N4S — CID 62783896

IUPAC3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole
SMILESC1NCC1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C11H16N4S/c1-2-7(1)10-13-14-11(15(10)8-3-4-8)16-9-5-12-6-9/h7-9,12H,1-6H2
InChIKeyWKFPVLQNMKSDFU-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.55
Rot. Bonds4

About 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole

3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole (PubChem CID 62783896) has the molecular formula C11H16N4S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole
PubChem CID62783896
Molecular FormulaC11H16N4S
Molecular Weight236.34 g/mol
Exact Mass236.11
IUPAC Name3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole
SMILESC1NCC1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C11H16N4S/c1-2-7(1)10-13-14-11(15(10)8-3-4-8)16-9-5-12-6-9/h7-9,12H,1-6H2
InChIKeyWKFPVLQNMKSDFU-UHFFFAOYSA-N
XLogP1.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole?
The IUPAC name of 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole (CID 62783896) is 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole.
What is the SMILES notation for 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole?
The canonical SMILES for 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole is C1NCC1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole?
The InChIKey is WKFPVLQNMKSDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4S/c1-2-7(1)10-13-14-11(15(10)8-3-4-8)16-9-5-12-6-9/h7-9,12H,1-6H2.
What are the key properties of 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole?
3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole has a molecular weight of 236.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylsulfanyl)-4,5-dicyclopropyl-1,2,4-triazole is sourced from PubChem (CID 62783896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).