1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea

C14H16FN5O2 — CID 134072284

IUPAC1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)NCC1Cn2nncc2CO1
InChIInChI=1S/C14H16FN5O2/c15-11-3-1-2-10(4-11)5-16-14(21)17-7-13-8-20-12(9-22-13)6-18-19-20/h1-4,6,13H,5,7-9H2,(H2,16,17,21)
InChIKeyUVPNARVRVIRPHK-UHFFFAOYSA-N
MW305.31 g/mol
LogP0.82
Rot. Bonds4

About 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea

1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea (PubChem CID 134072284) has the molecular formula C14H16FN5O2 and a molecular weight of 305.31 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea
PubChem CID134072284
Molecular FormulaC14H16FN5O2
Molecular Weight305.31 g/mol
Exact Mass305.13
IUPAC Name1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea
SMILESO=C(NCc1cccc(F)c1)NCC1Cn2nncc2CO1
InChIInChI=1S/C14H16FN5O2/c15-11-3-1-2-10(4-11)5-16-14(21)17-7-13-8-20-12(9-22-13)6-18-19-20/h1-4,6,13H,5,7-9H2,(H2,16,17,21)
InChIKeyUVPNARVRVIRPHK-UHFFFAOYSA-N
XLogP0.82
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea (CID 134072284) is 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea is O=C(NCc1cccc(F)c1)NCC1Cn2nncc2CO1.
What is the InChIKey of 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is UVPNARVRVIRPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2/c15-11-3-1-2-10(4-11)5-16-14(21)17-7-13-8-20-12(9-22-13)6-18-19-20/h1-4,6,13H,5,7-9H2,(H2,16,17,21).
What are the key properties of 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea?
1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 305.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 134072284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).