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

C17H21N7O2 — CID 118769054

IUPAC3-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
SMILESCCc1ccc(-n2cnnc2)cc1NC(=O)N(C)CCc1noc(C)n1
InChIInChI=1S/C17H21N7O2/c1-4-13-5-6-14(24-10-18-19-11-24)9-15(13)21-17(25)23(3)8-7-16-20-12(2)26-22-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,25)
InChIKeyKZBMVRMNFVPBJP-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.23
Rot. Bonds6

About 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

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 (PubChem CID 118769054) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
PubChem CID118769054
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name3-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
SMILESCCc1ccc(-n2cnnc2)cc1NC(=O)N(C)CCc1noc(C)n1
InChIInChI=1S/C17H21N7O2/c1-4-13-5-6-14(24-10-18-19-11-24)9-15(13)21-17(25)23(3)8-7-16-20-12(2)26-22-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,25)
InChIKeyKZBMVRMNFVPBJP-UHFFFAOYSA-N
XLogP2.23
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chloro-3-pyridinyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 72902706
1-[2-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(2-ethylphenyl)-1-methylurea
CID 53055097
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
3-(2,4-dimethylphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055339
3-(3-hydroxy-2,2-dimethylpropyl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 121499317
N,2,2-trimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide
CID 136542412
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
CID 53055273
1-methyl-3-(2-methylphenyl)-1-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055250
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 53055305
3-(5-tert-butyl-2-methoxyphenyl)-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 72869575
4-chloro-2-fluoro-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 91762262
3-(2,6-dichlorophenyl)-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]triazole-4-carboxamide
CID 126803731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(-n2cnnc2)cc1NC(=O)N(C)CCc1noc(C)n1.
What is the InChIKey of 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?
The InChIKey is KZBMVRMNFVPBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-4-13-5-6-14(24-10-18-19-11-24)9-15(13)21-17(25)23(3)8-7-16-20-12(2)26-22-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 355.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118769054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).