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

C13H15FN4OS — CID 63818496

IUPAC3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNCCc1cc(F)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H15FN4OS/c14-9-1-4-11(8(7-9)5-6-15)20-13-17-16-12(19)18(13)10-2-3-10/h1,4,7,10H,2-3,5-6,15H2,(H,16,19)
InChIKeyMEVQFZRQOOZCDI-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.70
Rot. Bonds5

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

3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 63818496) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID63818496
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESNCCc1cc(F)ccc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C13H15FN4OS/c14-9-1-4-11(8(7-9)5-6-15)20-13-17-16-12(19)18(13)10-2-3-10/h1,4,7,10H,2-3,5-6,15H2,(H,16,19)
InChIKeyMEVQFZRQOOZCDI-UHFFFAOYSA-N
XLogP1.70
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63819358
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119
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-aminopropyl)-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81159542
3-(2-amino-3-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 104835606
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 78938999
3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 82970147
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818676
3-[(4-aminophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62884425
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 47115831
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-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 63818496) is 3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is NCCc1cc(F)ccc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is MEVQFZRQOOZCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4OS/c14-9-1-4-11(8(7-9)5-6-15)20-13-17-16-12(19)18(13)10-2-3-10/h1,4,7,10H,2-3,5-6,15H2,(H,16,19).
What are the key properties of 3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 294.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63818496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).