1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea

C15H24N6O2 — CID 46988492

IUPAC1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea
SMILESCc1nc(NC(=O)NCc2cc(CC(C)C)no2)nn1C(C)C
InChIInChI=1S/C15H24N6O2/c1-9(2)6-12-7-13(23-20-12)8-16-15(22)18-14-17-11(5)21(19-14)10(3)4/h7,9-10H,6,8H2,1-5H3,(H2,16,18,19,22)
InChIKeyYMGDGNSRBSXOHF-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.68
Rot. Bonds6

About 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea

1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea (PubChem CID 46988492) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea
PubChem CID46988492
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea
SMILESCc1nc(NC(=O)NCc2cc(CC(C)C)no2)nn1C(C)C
InChIInChI=1S/C15H24N6O2/c1-9(2)6-12-7-13(23-20-12)8-16-15(22)18-14-17-11(5)21(19-14)10(3)4/h7,9-10H,6,8H2,1-5H3,(H2,16,18,19,22)
InChIKeyYMGDGNSRBSXOHF-UHFFFAOYSA-N
XLogP2.68
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea (CID 46988492) is 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea is Cc1nc(NC(=O)NCc2cc(CC(C)C)no2)nn1C(C)C.
What is the InChIKey of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is YMGDGNSRBSXOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-9(2)6-12-7-13(23-20-12)8-16-15(22)18-14-17-11(5)21(19-14)10(3)4/h7,9-10H,6,8H2,1-5H3,(H2,16,18,19,22).
What are the key properties of 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea?
1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 320.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 46988492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).