1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea

C27H45N5O — CID 10527767

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
SMILESCCCCCCCCCCCCn1ncnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H45N5O/c1-6-7-8-9-10-11-12-13-14-15-19-32-26(28-20-29-32)31-27(33)30-25-23(21(2)3)17-16-18-24(25)22(4)5/h16-18,20-22H,6-15,19H2,1-5H3,(H2,28,29,30,31,33)
InChIKeyPFDJLKXJMXYXBY-UHFFFAOYSA-N
MW455.69 g/mol
LogP8.09
Rot. Bonds15

About 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea (PubChem CID 10527767) has the molecular formula C27H45N5O and a molecular weight of 455.69 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
PubChem CID10527767
Molecular FormulaC27H45N5O
Molecular Weight455.69 g/mol
Exact Mass455.36
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
SMILESCCCCCCCCCCCCn1ncnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H45N5O/c1-6-7-8-9-10-11-12-13-14-15-19-32-26(28-20-29-32)31-27(33)30-25-23(21(2)3)17-16-18-24(25)22(4)5/h16-18,20-22H,6-15,19H2,1-5H3,(H2,28,29,30,31,33)
InChIKeyPFDJLKXJMXYXBY-UHFFFAOYSA-N
XLogP8.09
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 58.09
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-dipropylphenyl)-3-(2-undecyl-1,2,4-triazol-3-yl)urea
CID 19780337
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(5-tridecylsulfinyl-1H-1,2,4-triazol-3-yl)urea
CID 10625730
N-[2,6-di(propan-2-yl)phenyl]-2-octylsulfanylacetamide
CID 15817217
1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 11796760
N-[2,6-di(propan-2-yl)phenyl]-4-tetradecylsulfanylbutanamide
CID 19002325
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10049142

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea (CID 10527767) is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea is CCCCCCCCCCCCn1ncnc1NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea?
The InChIKey is PFDJLKXJMXYXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O/c1-6-7-8-9-10-11-12-13-14-15-19-32-26(28-20-29-32)31-27(33)30-25-23(21(2)3)17-16-18-24(25)22(4)5/h16-18,20-22H,6-15,19H2,1-5H3,(H2,28,29,30,31,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea has a molecular weight of 455.69 g/mol, XLogP of 8.09, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 10527767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).