1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C18H16N4O2S — CID 18192066

IUPAC1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C18H16N4O2S/c23-17(11-25-18-19-12-20-21-18)22-14-8-4-5-9-16(14)24-10-15(22)13-6-2-1-3-7-13/h1-9,12,15H,10-11H2,(H,19,20,21)
InChIKeyDOYJUFHWKXACFW-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.06
Rot. Bonds4

About 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 18192066) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID18192066
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C18H16N4O2S/c23-17(11-25-18-19-12-20-21-18)22-14-8-4-5-9-16(14)24-10-15(22)13-6-2-1-3-7-13/h1-9,12,15H,10-11H2,(H,19,20,21)
InChIKeyDOYJUFHWKXACFW-UHFFFAOYSA-N
XLogP3.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 18192066) is 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)N1c2ccccc2OCC1c1ccccc1.
What is the InChIKey of 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is DOYJUFHWKXACFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-17(11-25-18-19-12-20-21-18)22-14-8-4-5-9-16(14)24-10-15(22)13-6-2-1-3-7-13/h1-9,12,15H,10-11H2,(H,19,20,21).
What are the key properties of 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 352.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 18192066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).