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

C13H15N7O2 — CID 118776989

IUPAC3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCCN(Cc1noc(C)n1)C(=O)Nc1cccc2n[nH]nc12
InChIInChI=1S/C13H15N7O2/c1-3-20(7-11-14-8(2)22-18-11)13(21)15-9-5-4-6-10-12(9)17-19-16-10/h4-6H,3,7H2,1-2H3,(H,15,21)(H,16,17,19)
InChIKeyHFRPEGFSHFZMRA-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.70
Rot. Bonds4

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

3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (PubChem CID 118776989) has the molecular formula C13H15N7O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
PubChem CID118776989
Molecular FormulaC13H15N7O2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
SMILESCCN(Cc1noc(C)n1)C(=O)Nc1cccc2n[nH]nc12
InChIInChI=1S/C13H15N7O2/c1-3-20(7-11-14-8(2)22-18-11)13(21)15-9-5-4-6-10-12(9)17-19-16-10/h4-6H,3,7H2,1-2H3,(H,15,21)(H,16,17,19)
InChIKeyHFRPEGFSHFZMRA-UHFFFAOYSA-N
XLogP1.70
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea with MolForge

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Related Compounds

3-(4-acetylphenyl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 72852507
1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 118785768
3-(2H-benzotriazol-4-yl)-1-[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-methylurea
CID 125170836
1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-ethyl-3-(2-methyl-1-benzofuran-7-yl)urea
CID 72895206
2-cyclopropyl-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
CID 28786526
3-[2-(2-methoxyethoxy)phenyl]-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 118761101
2-(dimethylamino)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 72893759
3-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 125171865
2-(2,4-dichlorophenoxy)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 72847611
N-[4-[2-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-2-oxoethyl]phenyl]butanamide
CID 46983229
N-ethyl-3,4,7-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-indole-2-carboxamide
CID 70781921
N-(2H-benzotriazol-4-yl)-2-cyanoacetamide
CID 110470082

Frequently Asked Questions

What is the IUPAC name of 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The IUPAC name of 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea (CID 118776989) is 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea.
What is the SMILES notation for 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The canonical SMILES for 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is CCN(Cc1noc(C)n1)C(=O)Nc1cccc2n[nH]nc12.
What is the InChIKey of 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
The InChIKey is HFRPEGFSHFZMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O2/c1-3-20(7-11-14-8(2)22-18-11)13(21)15-9-5-4-6-10-12(9)17-19-16-10/h4-6H,3,7H2,1-2H3,(H,15,21)(H,16,17,19).
What are the key properties of 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea?
3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea has a molecular weight of 301.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-4-yl)-1-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea is sourced from PubChem (CID 118776989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).