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

C13H15BrN4OS — CID 82970147

IUPAC3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1cc(Br)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H15BrN4OS/c1-7(15)10-6-8(14)2-5-11(10)20-13-17-16-12(19)18(13)9-3-4-9/h2,5-7,9H,3-4,15H2,1H3,(H,16,19)
InChIKeyRMOYPILHUJYWKL-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.84
Rot. Bonds4

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

3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 82970147) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID82970147
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(N)c1cc(Br)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H15BrN4OS/c1-7(15)10-6-8(14)2-5-11(10)20-13-17-16-12(19)18(13)9-3-4-9/h2,5-7,9H,3-4,15H2,1H3,(H,16,19)
InChIKeyRMOYPILHUJYWKL-UHFFFAOYSA-N
XLogP2.84
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818676
3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883791
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 78938999
4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905115
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119
3-[4-(2-aminopropyl)-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81159542
4-cyclopropyl-3-[2-[1-(methylamino)ethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62884640
5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 62884308
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63819358
3-[2-amino-1-(2-methylphenyl)propyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882318
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 62882824

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 82970147) is 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC(N)c1cc(Br)ccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is RMOYPILHUJYWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-7(15)10-6-8(14)2-5-11(10)20-13-17-16-12(19)18(13)9-3-4-9/h2,5-7,9H,3-4,15H2,1H3,(H,16,19).
What are the key properties of 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 355.26 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 82970147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).