2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide

C5H7N5O2S — CID 3413750

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide
SMILESNC(=O)C(Sc1ncn[nH]1)C(N)=O
InChIInChI=1S/C5H7N5O2S/c6-3(11)2(4(7)12)13-5-8-1-9-10-5/h1-2H,(H2,6,11)(H2,7,12)(H,8,9,10)
InChIKeyOOAGPHCBMHTPQF-UHFFFAOYSA-N
MW201.21 g/mol
LogP-1.76
Rot. Bonds4

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

2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide (PubChem CID 3413750) has the molecular formula C5H7N5O2S and a molecular weight of 201.21 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide
PubChem CID3413750
Molecular FormulaC5H7N5O2S
Molecular Weight201.21 g/mol
Exact Mass201.03
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide
SMILESNC(=O)C(Sc1ncn[nH]1)C(N)=O
InChIInChI=1S/C5H7N5O2S/c6-3(11)2(4(7)12)13-5-8-1-9-10-5/h1-2H,(H2,6,11)(H2,7,12)(H,8,9,10)
InChIKeyOOAGPHCBMHTPQF-UHFFFAOYSA-N
XLogP-1.76
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide (CID 3413750) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide is NC(=O)C(Sc1ncn[nH]1)C(N)=O.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide?
The InChIKey is OOAGPHCBMHTPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O2S/c6-3(11)2(4(7)12)13-5-8-1-9-10-5/h1-2H,(H2,6,11)(H2,7,12)(H,8,9,10).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide?
2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide has a molecular weight of 201.21 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanediamide is sourced from PubChem (CID 3413750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).