2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide

C5H8N4OS — CID 54120933

IUPAC2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide
SMILESCC(S)C(=O)Nn1cnnc1
InChIInChI=1S/C5H8N4OS/c1-4(11)5(10)8-9-2-6-7-3-9/h2-4,11H,1H3,(H,8,10)
InChIKeyNNQJUHDGFSDPDU-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.33
Rot. Bonds2

About 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide

2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide (PubChem CID 54120933) has the molecular formula C5H8N4OS and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide
PubChem CID54120933
Molecular FormulaC5H8N4OS
Molecular Weight172.21 g/mol
Exact Mass172.04
IUPAC Name2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide
SMILESCC(S)C(=O)Nn1cnnc1
InChIInChI=1S/C5H8N4OS/c1-4(11)5(10)8-9-2-6-7-3-9/h2-4,11H,1H3,(H,8,10)
InChIKeyNNQJUHDGFSDPDU-UHFFFAOYSA-N
XLogP-0.33
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,2,4-triazol-4-yl)acetamide
CID 21365
N-(1,2,4-triazol-4-yl)propanamide
CID 4155619
N-(1,2,4-triazol-1-yl)acetamide
CID 14686854
2-sulfanylacetamide;1H-1,2,4-triazole
CID 174624045
6,6-dimethyl-2-(1,2,4-triazol-1-yl)-4H-1,3,4-thiadiazin-5-one
CID 176412245
2-methyl-N-(1,2,4-triazol-4-yl)propanamide
CID 3617989
2,2-dimethyl-N-(1,2,4-triazol-4-yl)propanamide
CID 4551009
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(1,2,4-triazol-4-yl)acetamide
CID 5149279
N-(1,2,4-triazol-4-yl)butanamide
CID 5203014
N-(1-methyl-1,2,4-triazol-4-ium-4-yl)acetamide
CID 12317080
2-(4H-1,2,4-triazol-3-ylthio)propanohydrazide
CID 20787464
(2R)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanehydrazide
CID 27059893

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide (CID 54120933) is 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide is CC(S)C(=O)Nn1cnnc1.
What is the InChIKey of 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is NNQJUHDGFSDPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS/c1-4(11)5(10)8-9-2-6-7-3-9/h2-4,11H,1H3,(H,8,10).
What are the key properties of 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide?
2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 172.21 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 54120933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).