3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C12H14N4OS — CID 62884425

IUPAC3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C12H14N4OS/c13-9-3-1-8(2-4-9)7-18-12-15-14-11(17)16(12)10-5-6-10/h1-4,10H,5-7,13H2,(H,14,17)
InChIKeyGZADBSLVHFMMDD-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.78
Rot. Bonds4

About 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62884425) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62884425
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C12H14N4OS/c13-9-3-1-8(2-4-9)7-18-12-15-14-11(17)16(12)10-5-6-10/h1-4,10H,5-7,13H2,(H,14,17)
InChIKeyGZADBSLVHFMMDD-UHFFFAOYSA-N
XLogP1.78
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62884425) is 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1ccc(CSc2n[nH]c(=O)n2C2CC2)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is GZADBSLVHFMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-9-3-1-8(2-4-9)7-18-12-15-14-11(17)16(12)10-5-6-10/h1-4,10H,5-7,13H2,(H,14,17).
What are the key properties of 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 262.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).