4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

C8H10N6OS — CID 83201649

IUPAC4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESNC1CSCC1c1nc(-c2cn[nH]n2)no1
InChIInChI=1S/C8H10N6OS/c9-5-3-16-2-4(5)8-11-7(13-15-8)6-1-10-14-12-6/h1,4-5H,2-3,9H2,(H,10,12,14)
InChIKeyBKYWTQRIZWKSHX-UHFFFAOYSA-N
MW238.28 g/mol
LogP0.01
Rot. Bonds2

About 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine

4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (PubChem CID 83201649) has the molecular formula C8H10N6OS and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.

Molecular Properties

Compound Name4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
PubChem CID83201649
Molecular FormulaC8H10N6OS
Molecular Weight238.28 g/mol
Exact Mass238.06
IUPAC Name4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
SMILESNC1CSCC1c1nc(-c2cn[nH]n2)no1
InChIInChI=1S/C8H10N6OS/c9-5-3-16-2-4(5)8-11-7(13-15-8)6-1-10-14-12-6/h1,4-5H,2-3,9H2,(H,10,12,14)
InChIKeyBKYWTQRIZWKSHX-UHFFFAOYSA-N
XLogP0.01
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The IUPAC name of 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine (CID 83201649) is 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine.
What is the SMILES notation for 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The canonical SMILES for 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is NC1CSCC1c1nc(-c2cn[nH]n2)no1.
What is the InChIKey of 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
The InChIKey is BKYWTQRIZWKSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6OS/c9-5-3-16-2-4(5)8-11-7(13-15-8)6-1-10-14-12-6/h1,4-5H,2-3,9H2,(H,10,12,14).
What are the key properties of 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine?
4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine has a molecular weight of 238.28 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine is sourced from PubChem (CID 83201649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).