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

C11H11BrN4OS — CID 62882475

IUPAC3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(Br)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H11BrN4OS/c12-6-1-4-9(8(13)5-6)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17)
InChIKeyFEVFVDSOOLJHRY-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.40
Rot. Bonds3

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

3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 62882475) has the molecular formula C11H11BrN4OS and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID62882475
Molecular FormulaC11H11BrN4OS
Molecular Weight327.21 g/mol
Exact Mass325.98
IUPAC Name3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNc1cc(Br)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C11H11BrN4OS/c12-6-1-4-9(8(13)5-6)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17)
InChIKeyFEVFVDSOOLJHRY-UHFFFAOYSA-N
XLogP2.40
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.40
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-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 62882475) is 3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is Nc1cc(Br)ccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is FEVFVDSOOLJHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4OS/c12-6-1-4-9(8(13)5-6)18-11-15-14-10(17)16(11)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,17).
What are the key properties of 3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 327.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-bromophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).