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

C16H14N4O2S — CID 2241597

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C16H14N4O2S/c17-15-18-16(20-19-15)23-10-14(21)11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9H,10H2,(H3,17,18,19,20)
InChIKeyVBLKMOISKWIWNN-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.15
Rot. Bonds6

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone (PubChem CID 2241597) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone
PubChem CID2241597
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n[nH]1
InChIInChI=1S/C16H14N4O2S/c17-15-18-16(20-19-15)23-10-14(21)11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9H,10H2,(H3,17,18,19,20)
InChIKeyVBLKMOISKWIWNN-UHFFFAOYSA-N
XLogP3.15
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1-benzofuran-2-yl)ethanone
CID 1711492
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 2339907
1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2387951
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-4-one
CID 72204289
1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 712816
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanone
CID 1711488
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 17555548
3-(2-(4-(2,6-Difluorobenzyloxy)phenyl)-2-oxoethyl)thio-1H-1,2,4-triazole
CID 21964514
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 4812953
1-(3-fluoro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 7542788

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone (CID 2241597) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone is Nc1nc(SCC(=O)c2ccc(Oc3ccccc3)cc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone?
The InChIKey is VBLKMOISKWIWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-15-18-16(20-19-15)23-10-14(21)11-6-8-13(9-7-11)22-12-4-2-1-3-5-12/h1-9H,10H2,(H3,17,18,19,20).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone has a molecular weight of 326.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenoxyphenyl)ethanone is sourced from PubChem (CID 2241597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).