1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea

C11H12N6O3 — CID 64529459

IUPAC1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESO=C(NCCc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N6O3/c18-11(12-6-5-10-13-7-14-16-10)15-8-1-3-9(4-2-8)17(19)20/h1-4,7H,5-6H2,(H2,12,15,18)(H,13,14,16)
InChIKeyMNHJUTJYLWSJKL-UHFFFAOYSA-N
MW276.26 g/mol
LogP1.08
Rot. Bonds5

About 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 64529459) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID64529459
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESO=C(NCCc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N6O3/c18-11(12-6-5-10-13-7-14-16-10)15-8-1-3-9(4-2-8)17(19)20/h1-4,7H,5-6H2,(H2,12,15,18)(H,13,14,16)
InChIKeyMNHJUTJYLWSJKL-UHFFFAOYSA-N
XLogP1.08
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(4-nitrophenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 64529660
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
N-[(4-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64548496
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523520
2-methyl-4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64523913
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
5-nitro-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyridine-3-carboxamide
CID 64547433
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547363

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 64529459) is 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea is O=C(NCCc1ncn[nH]1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is MNHJUTJYLWSJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c18-11(12-6-5-10-13-7-14-16-10)15-8-1-3-9(4-2-8)17(19)20/h1-4,7H,5-6H2,(H2,12,15,18)(H,13,14,16).
What are the key properties of 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 276.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 64529459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).