3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

C13H16F2N4OS — CID 107524974

IUPAC3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(N)c2cc(F)ccc2F)n[nH]c1=O
InChIInChI=1S/C13H16F2N4OS/c1-7(2)19-12(20)17-18-13(19)21-6-11(16)9-5-8(14)3-4-10(9)15/h3-5,7,11H,6,16H2,1-2H3,(H,17,20)
InChIKeyBAMGYPWNSZOKFH-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.22
Rot. Bonds5

About 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 107524974) has the molecular formula C13H16F2N4OS and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID107524974
Molecular FormulaC13H16F2N4OS
Molecular Weight314.36 g/mol
Exact Mass314.10
IUPAC Name3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(N)c2cc(F)ccc2F)n[nH]c1=O
InChIInChI=1S/C13H16F2N4OS/c1-7(2)19-12(20)17-18-13(19)21-6-11(16)9-5-8(14)3-4-10(9)15/h3-5,7,11H,6,16H2,1-2H3,(H,17,20)
InChIKeyBAMGYPWNSZOKFH-UHFFFAOYSA-N
XLogP2.22
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62884653
2-fluoro-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698663
3-[(2-amino-5-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 79583404
3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 166452083
3-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883438
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanoic acid
CID 63097926
3-[4-(2-aminopropyl)-3-methylphenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63818493
1-(2,5-difluorophenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 66096733
3-[2-(ethylamino)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 62883270
3-[2-(2-aminoethoxy)ethylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 103482694
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
3-(1-amino-1-phenylpropan-2-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64634916

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 107524974) is 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCC(N)c2cc(F)ccc2F)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is BAMGYPWNSZOKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4OS/c1-7(2)19-12(20)17-18-13(19)21-6-11(16)9-5-8(14)3-4-10(9)15/h3-5,7,11H,6,16H2,1-2H3,(H,17,20).
What are the key properties of 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 314.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(2,5-difluorophenyl)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107524974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).