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

C11H17N5OS2 — CID 79773954

IUPAC3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cnc(NCC)s2)n[nH]c1=O
InChIInChI=1S/C11H17N5OS2/c1-3-5-16-10(17)14-15-11(16)18-7-8-6-13-9(19-8)12-4-2/h6H,3-5,7H2,1-2H3,(H,12,13)(H,14,17)
InChIKeyKYROXBCYXMWDAB-UHFFFAOYSA-N
MW299.43 g/mol
LogP2.16
Rot. Bonds7

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

3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 79773954) has the molecular formula C11H17N5OS2 and a molecular weight of 299.43 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID79773954
Molecular FormulaC11H17N5OS2
Molecular Weight299.43 g/mol
Exact Mass299.09
IUPAC Name3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCc2cnc(NCC)s2)n[nH]c1=O
InChIInChI=1S/C11H17N5OS2/c1-3-5-16-10(17)14-15-11(16)18-7-8-6-13-9(19-8)12-4-2/h6H,3-5,7H2,1-2H3,(H,12,13)(H,14,17)
InChIKeyKYROXBCYXMWDAB-UHFFFAOYSA-N
XLogP2.16
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 79773954) is 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCc2cnc(NCC)s2)n[nH]c1=O.
What is the InChIKey of 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is KYROXBCYXMWDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS2/c1-3-5-16-10(17)14-15-11(16)18-7-8-6-13-9(19-8)12-4-2/h6H,3-5,7H2,1-2H3,(H,12,13)(H,14,17).
What are the key properties of 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 299.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79773954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).