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

C12H13BrN4OS — CID 115558378

IUPAC3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(CSc2n[nH]c(=O)n2C2CC2)ccc1Br
InChIInChI=1S/C12H13BrN4OS/c13-9-4-1-7(5-10(9)14)6-19-12-16-15-11(18)17(12)8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,18)
InChIKeyBJHHJTIYDMXPQE-UHFFFAOYSA-N
MW341.23 g/mol
LogP2.54
Rot. Bonds4

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

3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 115558378) has the molecular formula C12H13BrN4OS and a molecular weight of 341.23 g/mol. Its IUPAC name is 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID115558378
Molecular FormulaC12H13BrN4OS
Molecular Weight341.23 g/mol
Exact Mass340.00
IUPAC Name3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(CSc2n[nH]c(=O)n2C2CC2)ccc1Br
InChIInChI=1S/C12H13BrN4OS/c13-9-4-1-7(5-10(9)14)6-19-12-16-15-11(18)17(12)8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,18)
InChIKeyBJHHJTIYDMXPQE-UHFFFAOYSA-N
XLogP2.54
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-4-chlorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884774
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889899
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106698661
4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzohydrazide
CID 63579962
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 47115831
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
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-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 9346379
N-(2-bromo-4-methylphenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9346790

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 115558378) is 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cc(CSc2n[nH]c(=O)n2C2CC2)ccc1Br.
What is the InChIKey of 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is BJHHJTIYDMXPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4OS/c13-9-4-1-7(5-10(9)14)6-19-12-16-15-11(18)17(12)8-2-3-8/h1,4-5,8H,2-3,6,14H2,(H,15,18).
What are the key properties of 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 341.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-bromophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 115558378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).