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

C13H21N7O2 — CID 119058504

IUPAC1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)N(C)Cc2noc(CC(C)C)n2)n[nH]1
InChIInChI=1S/C13H21N7O2/c1-8(2)5-12-16-11(19-22-12)7-20(4)13(21)14-6-10-15-9(3)17-18-10/h8H,5-7H2,1-4H3,(H,14,21)(H,15,17,18)
InChIKeyWDOHUAXUMCAGNA-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.04
Rot. Bonds6

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

1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 119058504) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID119058504
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCc1nc(CNC(=O)N(C)Cc2noc(CC(C)C)n2)n[nH]1
InChIInChI=1S/C13H21N7O2/c1-8(2)5-12-16-11(19-22-12)7-20(4)13(21)14-6-10-15-9(3)17-18-10/h8H,5-7H2,1-4H3,(H,14,21)(H,15,17,18)
InChIKeyWDOHUAXUMCAGNA-UHFFFAOYSA-N
XLogP1.04
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (CID 119058504) is 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is Cc1nc(CNC(=O)N(C)Cc2noc(CC(C)C)n2)n[nH]1.
What is the InChIKey of 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is WDOHUAXUMCAGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O2/c1-8(2)5-12-16-11(19-22-12)7-20(4)13(21)14-6-10-15-9(3)17-18-10/h8H,5-7H2,1-4H3,(H,14,21)(H,15,17,18).
What are the key properties of 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 307.36 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 119058504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).