1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C16H14N4O2S — CID 126610134

IUPAC1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(Oc3ccccc3)nc2)n1
InChIInChI=1S/C16H14N4O2S/c1-11(21)10-23-16-18-15(19-20-16)12-7-8-14(17-9-12)22-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyLNKJOXSYJGSLJJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.34
Rot. Bonds6

About 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 126610134) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID126610134
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1n[nH]c(-c2ccc(Oc3ccccc3)nc2)n1
InChIInChI=1S/C16H14N4O2S/c1-11(21)10-23-16-18-15(19-20-16)12-7-8-14(17-9-12)22-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyLNKJOXSYJGSLJJ-UHFFFAOYSA-N
XLogP3.34
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
1-[[5-(1-phenylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610142
1-[[5-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610136
1-[[5-(3,4-dihydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141190
1-[(5-quinolin-6-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 126610605
1-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 123215802
1-[[5-[5-(6-chloro-3-pyridinyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610020
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 55320403
N-(2-phenoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2525689
1-[[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610146
1-[[5-(3-fluoro-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610604
1-[[5-[5-(7-ethoxynaphthalen-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610065

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 126610134) is 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1n[nH]c(-c2ccc(Oc3ccccc3)nc2)n1.
What is the InChIKey of 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is LNKJOXSYJGSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-11(21)10-23-16-18-15(19-20-16)12-7-8-14(17-9-12)22-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 326.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(6-phenoxy-3-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 126610134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).