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

C9H14N6OS2 — CID 62882078

IUPAC3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNc1snnc1CSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C9H14N6OS2/c1-5(2)15-8(16)12-13-9(15)17-4-6-7(10-3)18-14-11-6/h5,10H,4H2,1-3H3,(H,12,16)
InChIKeyAVFDYYLOCCHTMS-UHFFFAOYSA-N
MW286.39 g/mol
LogP1.34
Rot. Bonds5

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

3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882078) has the molecular formula C9H14N6OS2 and a molecular weight of 286.39 g/mol. Its IUPAC name is 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882078
Molecular FormulaC9H14N6OS2
Molecular Weight286.39 g/mol
Exact Mass286.07
IUPAC Name3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCNc1snnc1CSc1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C9H14N6OS2/c1-5(2)15-8(16)12-13-9(15)17-4-6-7(10-3)18-14-11-6/h5,10H,4H2,1-3H3,(H,12,16)
InChIKeyAVFDYYLOCCHTMS-UHFFFAOYSA-N
XLogP1.34
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882078) is 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CNc1snnc1CSc1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is AVFDYYLOCCHTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6OS2/c1-5(2)15-8(16)12-13-9(15)17-4-6-7(10-3)18-14-11-6/h5,10H,4H2,1-3H3,(H,12,16).
What are the key properties of 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 286.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methylamino)thiadiazol-4-yl]methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).