3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

C5H9N5OS — CID 64572166

IUPAC3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESNC(=O)CCn1c(N)n[nH]c1=S
InChIInChI=1S/C5H9N5OS/c6-3(11)1-2-10-4(7)8-9-5(10)12/h1-2H2,(H2,6,11)(H2,7,8)(H,9,12)
InChIKeyRFOJJQOFHIXLSQ-UHFFFAOYSA-N
MW187.23 g/mol
LogP-0.60
Rot. Bonds3

About 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 64572166) has the molecular formula C5H9N5OS and a molecular weight of 187.23 g/mol. Its IUPAC name is 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID64572166
Molecular FormulaC5H9N5OS
Molecular Weight187.23 g/mol
Exact Mass187.05
IUPAC Name3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESNC(=O)CCn1c(N)n[nH]c1=S
InChIInChI=1S/C5H9N5OS/c6-3(11)1-2-10-4(7)8-9-5(10)12/h1-2H2,(H2,6,11)(H2,7,8)(H,9,12)
InChIKeyRFOJJQOFHIXLSQ-UHFFFAOYSA-N
XLogP-0.60
TPSA102.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (CID 64572166) is 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is NC(=O)CCn1c(N)n[nH]c1=S.
What is the InChIKey of 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is RFOJJQOFHIXLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5OS/c6-3(11)1-2-10-4(7)8-9-5(10)12/h1-2H2,(H2,6,11)(H2,7,8)(H,9,12).
What are the key properties of 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 187.23 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 64572166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).