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

C14H17N5O2 — CID 134078792

IUPAC1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea
SMILESO=C(NCc1ccccc1)NCC1Cn2nncc2CO1
InChIInChI=1S/C14H17N5O2/c20-14(15-6-11-4-2-1-3-5-11)16-8-13-9-19-12(10-21-13)7-17-18-19/h1-5,7,13H,6,8-10H2,(H2,15,16,20)
InChIKeyVRAQCZLEQZNBDO-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.68
Rot. Bonds4

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

1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea (PubChem CID 134078792) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea
PubChem CID134078792
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea
SMILESO=C(NCc1ccccc1)NCC1Cn2nncc2CO1
InChIInChI=1S/C14H17N5O2/c20-14(15-6-11-4-2-1-3-5-11)16-8-13-9-19-12(10-21-13)7-17-18-19/h1-5,7,13H,6,8-10H2,(H2,15,16,20)
InChIKeyVRAQCZLEQZNBDO-UHFFFAOYSA-N
XLogP0.68
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea?
The IUPAC name of 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea (CID 134078792) is 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea.
What is the SMILES notation for 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea?
The canonical SMILES for 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea is O=C(NCc1ccccc1)NCC1Cn2nncc2CO1.
What is the InChIKey of 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea?
The InChIKey is VRAQCZLEQZNBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c20-14(15-6-11-4-2-1-3-5-11)16-8-13-9-19-12(10-21-13)7-17-18-19/h1-5,7,13H,6,8-10H2,(H2,15,16,20).
What are the key properties of 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea?
1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea has a molecular weight of 287.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea is sourced from PubChem (CID 134078792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).