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

C17H16N6O3 — CID 60592148

IUPAC1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H16N6O3/c1-12(13-2-6-15(7-3-13)22-11-18-10-19-22)20-17(24)21-14-4-8-16(9-5-14)23(25)26/h2-12H,1H3,(H2,20,21,24)
InChIKeyOHPNJLSLCUIBHG-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.06
Rot. Bonds5

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

1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 60592148) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID60592148
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H16N6O3/c1-12(13-2-6-15(7-3-13)22-11-18-10-19-22)20-17(24)21-14-4-8-16(9-5-14)23(25)26/h2-12H,1H3,(H2,20,21,24)
InChIKeyOHPNJLSLCUIBHG-UHFFFAOYSA-N
XLogP3.06
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51197630
1-(4-nitrophenyl)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]pyrazole-4-carboxamide
CID 55840739
4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline
CID 95971415
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
(E)-N-methyl-3-(4-nitrophenyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
CID 51201649
5-(phenylcarbamoylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-2-carboxamide
CID 78849677
2-(4-methylphenyl)-2-oxo-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94448741
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94016952
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111478749
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 60592148) is 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is OHPNJLSLCUIBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-12(13-2-6-15(7-3-13)22-11-18-10-19-22)20-17(24)21-14-4-8-16(9-5-14)23(25)26/h2-12H,1H3,(H2,20,21,24).
What are the key properties of 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 352.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 60592148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).