1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea

C24H21N5O2 — CID 137279435

IUPAC1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea
SMILESCCc1ccc(-c2nnc(-c3ccccc3NC(=O)Nc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C24H21N5O2/c1-2-16-12-14-17(15-13-16)21-23(30)27-22(29-28-21)19-10-6-7-11-20(19)26-24(31)25-18-8-4-3-5-9-18/h3-15H,2H2,1H3,(H2,25,26,31)(H,27,29,30)
InChIKeyRLWDPNWBCKFPSW-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.71
Rot. Bonds5

About 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea

1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea (PubChem CID 137279435) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea
PubChem CID137279435
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea
SMILESCCc1ccc(-c2nnc(-c3ccccc3NC(=O)Nc3ccccc3)[nH]c2=O)cc1
InChIInChI=1S/C24H21N5O2/c1-2-16-12-14-17(15-13-16)21-23(30)27-22(29-28-21)19-10-6-7-11-20(19)26-24(31)25-18-8-4-3-5-9-18/h3-15H,2H2,1H3,(H2,25,26,31)(H,27,29,30)
InChIKeyRLWDPNWBCKFPSW-UHFFFAOYSA-N
XLogP4.71
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-[2-[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]urea
CID 135858609
5-hydroxy-6-oxo-2-[2-(phenylcarbamoylamino)phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434234
N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969602
(2R)-N-(4-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919244
1-(4-ethylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 50827438
5-hydroxy-6-oxo-2-[3-[(2-phenylphenyl)carbamoylamino]phenyl]-1H-pyrimidine-4-carboxylic acid
CID 135434305
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylbutanamide
CID 136919276
4-[(4-ethylphenyl)carbamoylamino]benzoic acid
CID 23551476
1-[6-(2-ethylanilino)pyridazin-3-yl]-3-phenylurea
CID 113046668
1-(4-ethylphenyl)-3-[4-(1H-indol-2-yl)phenyl]urea
CID 46380950
(2R)-N-(3-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919278
1-[2-(1-methylpyrazol-4-yl)phenyl]-3-phenylurea
CID 5111829

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea (CID 137279435) is 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea is CCc1ccc(-c2nnc(-c3ccccc3NC(=O)Nc3ccccc3)[nH]c2=O)cc1.
What is the InChIKey of 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea?
The InChIKey is RLWDPNWBCKFPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-2-16-12-14-17(15-13-16)21-23(30)27-22(29-28-21)19-10-6-7-11-20(19)26-24(31)25-18-8-4-3-5-9-18/h3-15H,2H2,1H3,(H2,25,26,31)(H,27,29,30).
What are the key properties of 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea?
1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea has a molecular weight of 411.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(4-ethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 137279435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).