3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C11H12N4OS — CID 62882476

IUPAC3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ccccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H12N4OS/c12-8-3-1-2-4-9(8)17-11-14-13-10(16)15(11)7-5-6-7/h1-4,7H,5-6,12H2,(H,13,16)
InChIKeyXYZZBZOKTINNCT-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.64
Rot. Bonds3

About 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882476) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882476
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ccccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H12N4OS/c12-8-3-1-2-4-9(8)17-11-14-13-10(16)15(11)7-5-6-7/h1-4,7H,5-6,12H2,(H,13,16)
InChIKeyXYZZBZOKTINNCT-UHFFFAOYSA-N
XLogP1.64
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882476) is 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1ccccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is XYZZBZOKTINNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c12-8-3-1-2-4-9(8)17-11-14-13-10(16)15(11)7-5-6-7/h1-4,7H,5-6,12H2,(H,13,16).
What are the key properties of 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 248.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).