4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

C16H13N5O2S — CID 175972855

IUPAC4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc(C#Cc2ccc3c(n2)OCCN3)s1
InChIInChI=1S/C16H13N5O2S/c22-16-20-18-10-21(16)9-13-5-4-12(24-13)3-1-11-2-6-14-15(19-11)23-8-7-17-14/h2,4-6,10,17H,7-9H2,(H,20,22)
InChIKeyBOSASKHFFLWNDP-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.28
Rot. Bonds2

About 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one

4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 175972855) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID175972855
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC Name4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc(C#Cc2ccc3c(n2)OCCN3)s1
InChIInChI=1S/C16H13N5O2S/c22-16-20-18-10-21(16)9-13-5-4-12(24-13)3-1-11-2-6-14-15(19-11)23-8-7-17-14/h2,4-6,10,17H,7-9H2,(H,20,22)
InChIKeyBOSASKHFFLWNDP-UHFFFAOYSA-N
XLogP1.28
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one (CID 175972855) is 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1Cc1ccc(C#Cc2ccc3c(n2)OCCN3)s1.
What is the InChIKey of 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BOSASKHFFLWNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c22-16-20-18-10-21(16)9-13-5-4-12(24-13)3-1-11-2-6-14-15(19-11)23-8-7-17-14/h2,4-6,10,17H,7-9H2,(H,20,22).
What are the key properties of 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one?
4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 339.38 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-6-yl)ethynyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 175972855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).