1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea

C21H29N5O — CID 155607964

IUPAC1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea
SMILESO=C(NCCCc1nnc(C2CC2)n1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C21H29N5O/c27-21(23-17-8-3-1-4-9-17)22-15-7-12-19-24-25-20(16-13-14-16)26(19)18-10-5-2-6-11-18/h2,5-6,10-11,16-17H,1,3-4,7-9,12-15H2,(H2,22,23,27)
InChIKeyWZSFNGBTEGDXLK-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.71
Rot. Bonds7

About 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea

1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea (PubChem CID 155607964) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea
PubChem CID155607964
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea
SMILESO=C(NCCCc1nnc(C2CC2)n1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C21H29N5O/c27-21(23-17-8-3-1-4-9-17)22-15-7-12-19-24-25-20(16-13-14-16)26(19)18-10-5-2-6-11-18/h2,5-6,10-11,16-17H,1,3-4,7-9,12-15H2,(H2,22,23,27)
InChIKeyWZSFNGBTEGDXLK-UHFFFAOYSA-N
XLogP3.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-(2-methylcyclohexyl)urea;1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea
CID 160930426
1-cyclopentyl-3-(3-pyridin-2-ylpropyl)urea
CID 110661120
1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea
CID 138706231
1-cyclohexyl-3-[3-[(3R)-3-phenylpyrrolidin-1-yl]propyl]urea
CID 26434990
1-cyclohexyl-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]urea
CID 113081782
4-(cyclohexylcarbamoylamino)-N-[(1-phenylpyrrolidin-3-yl)methyl]butanamide
CID 55652195
1-(2-anilinoethyl)-3-cyclohexylurea
CID 22978773
1-cyclopentyl-3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethyl]urea
CID 110747761
1-cyclohexyl-3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]urea
CID 46588795
1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopent-3-ene-1-carboxylic acid
CID 154871894
N-(cyclopentylcarbamoyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27737660
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea (CID 155607964) is 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea is O=C(NCCCc1nnc(C2CC2)n1-c1ccccc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea?
The InChIKey is WZSFNGBTEGDXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c27-21(23-17-8-3-1-4-9-17)22-15-7-12-19-24-25-20(16-13-14-16)26(19)18-10-5-2-6-11-18/h2,5-6,10-11,16-17H,1,3-4,7-9,12-15H2,(H2,22,23,27).
What are the key properties of 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea?
1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea has a molecular weight of 367.50 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea is sourced from PubChem (CID 155607964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).