[2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea

C24H22FN5O2 — CID 134811862

IUPAC[2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea
SMILESCCc1ccc(C2=NNC(c3ccc(F)cc3)(c3ccccc3NC(N)=O)NC2=O)cc1
InChIInChI=1S/C24H22FN5O2/c1-2-15-7-9-16(10-8-15)21-22(31)28-24(30-29-21,17-11-13-18(25)14-12-17)19-5-3-4-6-20(19)27-23(26)32/h3-14,30H,2H2,1H3,(H,28,31)(H3,26,27,32)
InChIKeyMQJHLRUJZRKJLH-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.20
Rot. Bonds5

About [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea

[2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea (PubChem CID 134811862) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea
PubChem CID134811862
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name[2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea
SMILESCCc1ccc(C2=NNC(c3ccc(F)cc3)(c3ccccc3NC(N)=O)NC2=O)cc1
InChIInChI=1S/C24H22FN5O2/c1-2-15-7-9-16(10-8-15)21-22(31)28-24(30-29-21,17-11-13-18(25)14-12-17)19-5-3-4-6-20(19)27-23(26)32/h3-14,30H,2H2,1H3,(H,28,31)(H3,26,27,32)
InChIKeyMQJHLRUJZRKJLH-UHFFFAOYSA-N
XLogP3.20
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea?
The IUPAC name of [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea (CID 134811862) is [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea.
What is the SMILES notation for [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea?
The canonical SMILES for [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea is CCc1ccc(C2=NNC(c3ccc(F)cc3)(c3ccccc3NC(N)=O)NC2=O)cc1.
What is the InChIKey of [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea?
The InChIKey is MQJHLRUJZRKJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-2-15-7-9-16(10-8-15)21-22(31)28-24(30-29-21,17-11-13-18(25)14-12-17)19-5-3-4-6-20(19)27-23(26)32/h3-14,30H,2H2,1H3,(H,28,31)(H3,26,27,32).
What are the key properties of [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea?
[2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea has a molecular weight of 431.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(4-ethylphenyl)-3-(4-fluorophenyl)-5-oxo-2,4-dihydro-1,2,4-triazin-3-yl]phenyl]urea is sourced from PubChem (CID 134811862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).