N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide

C5H9N5OS — CID 43187672

IUPACN'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
SMILESN/C(CCSc1ncn[nH]1)=N\O
InChIInChI=1S/C5H9N5OS/c6-4(10-11)1-2-12-5-7-3-8-9-5/h3,11H,1-2H2,(H2,6,10)(H,7,8,9)
InChIKeyQZHPGYKWGMXDLI-UHFFFAOYSA-N
MW187.23 g/mol
LogP0.03
Rot. Bonds4

About N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide

N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide (PubChem CID 43187672) has the molecular formula C5H9N5OS and a molecular weight of 187.23 g/mol. Its IUPAC name is N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
PubChem CID43187672
Molecular FormulaC5H9N5OS
Molecular Weight187.23 g/mol
Exact Mass187.05
IUPAC NameN'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
SMILESN/C(CCSc1ncn[nH]1)=N\O
InChIInChI=1S/C5H9N5OS/c6-4(10-11)1-2-12-5-7-3-8-9-5/h3,11H,1-2H2,(H2,6,10)(H,7,8,9)
InChIKeyQZHPGYKWGMXDLI-UHFFFAOYSA-N
XLogP0.03
TPSA100.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide?
The IUPAC name of N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide (CID 43187672) is N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide.
What is the SMILES notation for N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide?
The canonical SMILES for N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide is N/C(CCSc1ncn[nH]1)=N\O.
What is the InChIKey of N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide?
The InChIKey is QZHPGYKWGMXDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N5OS/c6-4(10-11)1-2-12-5-7-3-8-9-5/h3,11H,1-2H2,(H2,6,10)(H,7,8,9).
What are the key properties of N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide?
N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide has a molecular weight of 187.23 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide is sourced from PubChem (CID 43187672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).