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

C21H23N5O3 — CID 121078009

IUPAC1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCn2nc(-c3ccccc3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C21H23N5O3/c1-29-18-11-7-16(8-12-18)23-20(27)22-13-14-25-21(28)26(17-9-10-17)19(24-25)15-5-3-2-4-6-15/h2-8,11-12,17H,9-10,13-14H2,1H3,(H2,22,23,27)
InChIKeyWYPVSYYAFDPGFD-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.88
Rot. Bonds7

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

1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea (PubChem CID 121078009) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea
PubChem CID121078009
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCn2nc(-c3ccccc3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C21H23N5O3/c1-29-18-11-7-16(8-12-18)23-20(27)22-13-14-25-21(28)26(17-9-10-17)19(24-25)15-5-3-2-4-6-15/h2-8,11-12,17H,9-10,13-14H2,1H3,(H2,22,23,27)
InChIKeyWYPVSYYAFDPGFD-UHFFFAOYSA-N
XLogP2.88
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea (CID 121078009) is 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCCn2nc(-c3ccccc3)n(C3CC3)c2=O)cc1.
What is the InChIKey of 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea?
The InChIKey is WYPVSYYAFDPGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-29-18-11-7-16(8-12-18)23-20(27)22-13-14-25-21(28)26(17-9-10-17)19(24-25)15-5-3-2-4-6-15/h2-8,11-12,17H,9-10,13-14H2,1H3,(H2,22,23,27).
What are the key properties of 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea?
1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea has a molecular weight of 393.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 121078009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).