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

C10H8F2N4OS — CID 2506041

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
SMILESNc1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C10H8F2N4OS/c11-5-1-2-7(12)6(3-5)8(17)4-18-10-14-9(13)15-16-10/h1-3H,4H2,(H3,13,14,15,16)
InChIKeyALANMSVFBZSODV-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.64
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone (PubChem CID 2506041) has the molecular formula C10H8F2N4OS and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
PubChem CID2506041
Molecular FormulaC10H8F2N4OS
Molecular Weight270.26 g/mol
Exact Mass270.04
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
SMILESNc1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1
InChIInChI=1S/C10H8F2N4OS/c11-5-1-2-7(12)6(3-5)8(17)4-18-10-14-9(13)15-16-10/h1-3H,4H2,(H3,13,14,15,16)
InChIKeyALANMSVFBZSODV-UHFFFAOYSA-N
XLogP1.64
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 656037
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
1-(4-fluorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 715305
2-[(3-Amino-1h-1,2,4-triazol-5-yl)thio]-1-(4-fluorophenyl)ethanone
CID 1711484
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
1-(4-methylphenyl)-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743750
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 1644310
2-Propen-1-one, 3-((4-amino-4H-1,2,4-triazol-3-yl)thio)-1-phenyl-
CID 6449597
1-(4-fluorophenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 696302

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone (CID 2506041) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone is Nc1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone?
The InChIKey is ALANMSVFBZSODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N4OS/c11-5-1-2-7(12)6(3-5)8(17)4-18-10-14-9(13)15-16-10/h1-3H,4H2,(H3,13,14,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone has a molecular weight of 270.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone is sourced from PubChem (CID 2506041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).