1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea

C18H23N7O — CID 72924769

IUPAC1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCCc1nccn1CCCNC(=O)Nc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C18H23N7O/c1-3-16-19-9-11-25(16)10-5-8-20-18(26)22-15-7-4-6-14(12-15)17-21-13(2)23-24-17/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H2,20,22,26)(H,21,23,24)
InChIKeyVGHGXSYBEJPTSH-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.75
Rot. Bonds7

About 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea

1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 72924769) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID72924769
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCCc1nccn1CCCNC(=O)Nc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C18H23N7O/c1-3-16-19-9-11-25(16)10-5-8-20-18(26)22-15-7-4-6-14(12-15)17-21-13(2)23-24-17/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H2,20,22,26)(H,21,23,24)
InChIKeyVGHGXSYBEJPTSH-UHFFFAOYSA-N
XLogP2.75
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-ethylimidazol-1-yl)propyl]-3-[4-(2-methylimidazol-1-yl)phenyl]urea
CID 118773217
2-chloro-4-[3-(2-ethylimidazol-1-yl)propylcarbamoylamino]benzamide
CID 118782102
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56518953
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
CID 56518950
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[3-(1-methylimidazol-2-yl)phenyl]urea
CID 71992331
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]octanamide
CID 60552910
1-(4-hydroxy-2-methylbutan-2-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 111926300
1-[3-(2-ethylimidazol-1-yl)propyl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea
CID 125179364
1-[3-(2-ethylimidazol-1-yl)propyl]-3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)urea
CID 74239820
4-chloro-N-[3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]benzamide
CID 55825029
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56519718

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea (CID 72924769) is 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea is CCc1nccn1CCCNC(=O)Nc1cccc(-c2n[nH]c(C)n2)c1.
What is the InChIKey of 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is VGHGXSYBEJPTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-3-16-19-9-11-25(16)10-5-8-20-18(26)22-15-7-4-6-14(12-15)17-21-13(2)23-24-17/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H2,20,22,26)(H,21,23,24).
What are the key properties of 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 353.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 72924769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).