3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C5H8N4OS — CID 18921289

IUPAC3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESNC(=O)CCSc1ncn[nH]1
InChIInChI=1S/C5H8N4OS/c6-4(10)1-2-11-5-7-3-8-9-5/h3H,1-2H2,(H2,6,10)(H,7,8,9)
InChIKeyGCLQLBDDPSLQKT-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.23
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 18921289) has the molecular formula C5H8N4OS and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID18921289
Molecular FormulaC5H8N4OS
Molecular Weight172.21 g/mol
Exact Mass172.04
IUPAC Name3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESNC(=O)CCSc1ncn[nH]1
InChIInChI=1S/C5H8N4OS/c6-4(10)1-2-11-5-7-3-8-9-5/h3H,1-2H2,(H2,6,10)(H,7,8,9)
InChIKeyGCLQLBDDPSLQKT-UHFFFAOYSA-N
XLogP-0.23
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 18921289) is 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is NC(=O)CCSc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is GCLQLBDDPSLQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS/c6-4(10)1-2-11-5-7-3-8-9-5/h3H,1-2H2,(H2,6,10)(H,7,8,9).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 172.21 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 18921289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).