1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C19H19Cl2N5O — CID 112806218

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCCc1ccc(Cl)cc1Cl)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H19Cl2N5O/c1-13(14-3-6-17(7-4-14)26-12-22-11-24-26)25-19(27)23-9-8-15-2-5-16(20)10-18(15)21/h2-7,10-13H,8-9H2,1H3,(H2,23,25,27)
InChIKeyLPBBGWAHGIQWRS-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.18
Rot. Bonds6

About 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 112806218) has the molecular formula C19H19Cl2N5O and a molecular weight of 404.30 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID112806218
Molecular FormulaC19H19Cl2N5O
Molecular Weight404.30 g/mol
Exact Mass403.10
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)NCCc1ccc(Cl)cc1Cl)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C19H19Cl2N5O/c1-13(14-3-6-17(7-4-14)26-12-22-11-24-26)25-19(27)23-9-8-15-2-5-16(20)10-18(15)21/h2-7,10-13H,8-9H2,1H3,(H2,23,25,27)
InChIKeyLPBBGWAHGIQWRS-UHFFFAOYSA-N
XLogP4.18
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574178
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111478749
2,4-dichloro-5-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 78810362
1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94016952
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 55484925
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111198016
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111720378
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
2-chloro-4-fluoro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31438784
2,5-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-3-carboxamide
CID 51199209
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814858

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 112806218) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(NC(=O)NCCc1ccc(Cl)cc1Cl)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is LPBBGWAHGIQWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O/c1-13(14-3-6-17(7-4-14)26-12-22-11-24-26)25-19(27)23-9-8-15-2-5-16(20)10-18(15)21/h2-7,10-13H,8-9H2,1H3,(H2,23,25,27).
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 404.30 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 112806218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).