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

C10H16N6OS2 — CID 55129194

IUPAC3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nnsc2NCC)n[nH]c1=O
InChIInChI=1S/C10H16N6OS2/c1-3-5-16-9(17)13-14-10(16)18-6-7-8(11-4-2)19-15-12-7/h11H,3-6H2,1-2H3,(H,13,17)
InChIKeyJJFHAAOCARFBPK-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.56
Rot. Bonds7

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

3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 55129194) has the molecular formula C10H16N6OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID55129194
Molecular FormulaC10H16N6OS2
Molecular Weight300.41 g/mol
Exact Mass300.08
IUPAC Name3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2nnsc2NCC)n[nH]c1=O
InChIInChI=1S/C10H16N6OS2/c1-3-5-16-9(17)13-14-10(16)18-6-7-8(11-4-2)19-15-12-7/h11H,3-6H2,1-2H3,(H,13,17)
InChIKeyJJFHAAOCARFBPK-UHFFFAOYSA-N
XLogP1.56
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 55129194) is 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2nnsc2NCC)n[nH]c1=O.
What is the InChIKey of 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JJFHAAOCARFBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6OS2/c1-3-5-16-9(17)13-14-10(16)18-6-7-8(11-4-2)19-15-12-7/h11H,3-6H2,1-2H3,(H,13,17).
What are the key properties of 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 300.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(ethylamino)thiadiazol-4-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55129194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).