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

C16H19N7O2 — CID 46990331

IUPAC3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
SMILESCc1nc(CCN(C)C(=O)Nc2n[nH]c(Cc3ccccc3)n2)no1
InChIInChI=1S/C16H19N7O2/c1-11-17-13(22-25-11)8-9-23(2)16(24)19-15-18-14(20-21-15)10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyZBSYPRHMMOLWLJ-UHFFFAOYSA-N
MW341.38 g/mol
LogP1.79
Rot. Bonds6

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

3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea (PubChem CID 46990331) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
PubChem CID46990331
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
SMILESCc1nc(CCN(C)C(=O)Nc2n[nH]c(Cc3ccccc3)n2)no1
InChIInChI=1S/C16H19N7O2/c1-11-17-13(22-25-11)8-9-23(2)16(24)19-15-18-14(20-21-15)10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H2,18,19,20,21,24)
InChIKeyZBSYPRHMMOLWLJ-UHFFFAOYSA-N
XLogP1.79
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 46997417
3-(2-chloro-3-pyridinyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 72902706
5-benzyl-N-methyl-1H-1,2,4-triazol-3-amine
CID 172619623
3-amino-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 90649073
N-benzyl-3-[2-[(4-ethoxyphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818923
N-benzyl-3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818782
3-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 118769054
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055250
1-benzyl-1-(2-hydroxyethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 111507733
3-(3,5-dimethylphenyl)-1-methyl-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055244
3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 121499317

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The IUPAC name of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea (CID 46990331) is 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea.
What is the SMILES notation for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The canonical SMILES for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea is Cc1nc(CCN(C)C(=O)Nc2n[nH]c(Cc3ccccc3)n2)no1.
What is the InChIKey of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The InChIKey is ZBSYPRHMMOLWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-11-17-13(22-25-11)8-9-23(2)16(24)19-15-18-14(20-21-15)10-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H2,18,19,20,21,24).
What are the key properties of 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea has a molecular weight of 341.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea is sourced from PubChem (CID 46990331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).