3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C8H10N6OS2 — CID 80614755

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1nnc(CSc2n[nH]c(=O)n2C2CC2)s1
InChIInChI=1S/C8H10N6OS2/c9-6-11-10-5(17-6)3-16-8-13-12-7(15)14(8)4-1-2-4/h4H,1-3H2,(H2,9,11)(H,12,15)
InChIKeyNFADAIDMIJXLGG-UHFFFAOYSA-N
MW270.34 g/mol
LogP0.63
Rot. Bonds4

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 80614755) has the molecular formula C8H10N6OS2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID80614755
Molecular FormulaC8H10N6OS2
Molecular Weight270.34 g/mol
Exact Mass270.04
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1nnc(CSc2n[nH]c(=O)n2C2CC2)s1
InChIInChI=1S/C8H10N6OS2/c9-6-11-10-5(17-6)3-16-8-13-12-7(15)14(8)4-1-2-4/h4H,1-3H2,(H2,9,11)(H,12,15)
InChIKeyNFADAIDMIJXLGG-UHFFFAOYSA-N
XLogP0.63
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 80614755) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1nnc(CSc2n[nH]c(=O)n2C2CC2)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is NFADAIDMIJXLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6OS2/c9-6-11-10-5(17-6)3-16-8-13-12-7(15)14(8)4-1-2-4/h4H,1-3H2,(H2,9,11)(H,12,15).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 270.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 80614755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).