2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C9H11N5O2S2 — CID 135414663

IUPAC2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(SCc1n[nH]c(=O)[nH]1)C(=O)Nc1nccs1
InChIInChI=1S/C9H11N5O2S2/c1-5(7(15)12-9-10-2-3-17-9)18-4-6-11-8(16)14-13-6/h2-3,5H,4H2,1H3,(H,10,12,15)(H2,11,13,14,16)
InChIKeyDJYKBLQGIVWHJN-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.81
Rot. Bonds5

About 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 135414663) has the molecular formula C9H11N5O2S2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID135414663
Molecular FormulaC9H11N5O2S2
Molecular Weight285.35 g/mol
Exact Mass285.04
IUPAC Name2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(SCc1n[nH]c(=O)[nH]1)C(=O)Nc1nccs1
InChIInChI=1S/C9H11N5O2S2/c1-5(7(15)12-9-10-2-3-17-9)18-4-6-11-8(16)14-13-6/h2-3,5H,4H2,1H3,(H,10,12,15)(H2,11,13,14,16)
InChIKeyDJYKBLQGIVWHJN-UHFFFAOYSA-N
XLogP0.81
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 135414663) is 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide is CC(SCc1n[nH]c(=O)[nH]1)C(=O)Nc1nccs1.
What is the InChIKey of 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is DJYKBLQGIVWHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S2/c1-5(7(15)12-9-10-2-3-17-9)18-4-6-11-8(16)14-13-6/h2-3,5H,4H2,1H3,(H,10,12,15)(H2,11,13,14,16).
What are the key properties of 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 285.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylsulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 135414663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).