1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

C23H27N5O5 — CID 90542078

IUPAC1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIInChI=1S/C23H27N5O5/c1-31-18-13-16(14-19(32-2)20(18)33-3)25-22(29)24-11-12-27-23(30)28(17-7-5-4-6-8-17)21(26-27)15-9-10-15/h4-8,13-15H,9-12H2,1-3H3,(H2,24,25,29)
InChIKeyKLXFGAWNEODEAX-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.76
Rot. Bonds9

About 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 90542078) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID90542078
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIInChI=1S/C23H27N5O5/c1-31-18-13-16(14-19(32-2)20(18)33-3)25-22(29)24-11-12-27-23(30)28(17-7-5-4-6-8-17)21(26-27)15-9-10-15/h4-8,13-15H,9-12H2,1-3H3,(H2,24,25,29)
InChIKeyKLXFGAWNEODEAX-UHFFFAOYSA-N
XLogP2.76
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 90542078) is 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc(OC)c1OC.
What is the InChIKey of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is KLXFGAWNEODEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-31-18-13-16(14-19(32-2)20(18)33-3)25-22(29)24-11-12-27-23(30)28(17-7-5-4-6-8-17)21(26-27)15-9-10-15/h4-8,13-15H,9-12H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 453.50 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 90542078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).