1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea

C26H43N5O — CID 19780337

IUPAC1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea
SMILESCCCCCCCCCCCn1ncnc1NC(=O)Nc1c(CCC)cccc1CCC
InChIInChI=1S/C26H43N5O/c1-4-7-8-9-10-11-12-13-14-20-31-25(27-21-28-31)30-26(32)29-24-22(16-5-2)18-15-19-23(24)17-6-3/h15,18-19,21H,4-14,16-17,20H2,1-3H3,(H2,27,28,29,30,32)
InChIKeyADBQKDKTQYKZHM-UHFFFAOYSA-N
MW441.66 g/mol
LogP7.36
Rot. Bonds16

About 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea

1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea (PubChem CID 19780337) has the molecular formula C26H43N5O and a molecular weight of 441.66 g/mol. Its IUPAC name is 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea
PubChem CID19780337
Molecular FormulaC26H43N5O
Molecular Weight441.66 g/mol
Exact Mass441.35
IUPAC Name1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea
SMILESCCCCCCCCCCCn1ncnc1NC(=O)Nc1c(CCC)cccc1CCC
InChIInChI=1S/C26H43N5O/c1-4-7-8-9-10-11-12-13-14-20-31-25(27-21-28-31)30-26(32)29-24-22(16-5-2)18-15-19-23(24)17-6-3/h15,18-19,21H,4-14,16-17,20H2,1-3H3,(H2,27,28,29,30,32)
InChIKeyADBQKDKTQYKZHM-UHFFFAOYSA-N
XLogP7.36
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.36
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-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
CID 10527767
1-(dioctylsulfamoyl)-3-(2,6-dipropylphenyl)urea
CID 67859948
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
N-hydroxy-2-pentyl-1,2,4-triazole-3-carboxamide
CID 155561111
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
1-(2-ethyl-1,2,4-triazol-3-yl)heptan-1-one
CID 165348695
(Z)-N-(2,6-diethylphenyl)octadec-9-enamide
CID 15743064
N-(2-ethyl-1,2,4-triazol-3-yl)-1-oxo-2,3-dihydroindene-4-carboxamide
CID 156586266
bis(1-(N'-butylcarbamimidoyl)-3-(2,6-diethylphenyl)urea);1-(2,6-diethylphenyl)-3-(N'-pentylcarbamimidoyl)urea
CID 163626796
1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 11796760
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea
CID 10625730

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea (CID 19780337) is 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea is CCCCCCCCCCCn1ncnc1NC(=O)Nc1c(CCC)cccc1CCC.
What is the InChIKey of 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea?
The InChIKey is ADBQKDKTQYKZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O/c1-4-7-8-9-10-11-12-13-14-20-31-25(27-21-28-31)30-26(32)29-24-22(16-5-2)18-15-19-23(24)17-6-3/h15,18-19,21H,4-14,16-17,20H2,1-3H3,(H2,27,28,29,30,32).
What are the key properties of 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea?
1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea has a molecular weight of 441.66 g/mol, XLogP of 7.36, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 19780337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).