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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Related Compounds

3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115558378
3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884774
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63579962
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889899
3-[(5-amino-1,3,4-thiadiazol-2-yl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80614755
3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 107352732
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 47115831
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-2-carbohydrazide
CID 63580153
4-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 6927575

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).