1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea

C9H8N6O3 — CID 17265868

IUPAC1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nn1cnnc1
InChIInChI=1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-2-1-3-8(4-7)15(17)18/h1-6H,(H2,12,13,16)
InChIKeyMUUZMWGAFHSZLS-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.96
Rot. Bonds3

About 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea

1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 17265868) has the molecular formula C9H8N6O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID17265868
Molecular FormulaC9H8N6O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nn1cnnc1
InChIInChI=1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-2-1-3-8(4-7)15(17)18/h1-6H,(H2,12,13,16)
InChIKeyMUUZMWGAFHSZLS-UHFFFAOYSA-N
XLogP0.96
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.96
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

N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide
CID 800729
N-(4-fluorophenyl)-N'-4H-1,2,4-triazol-4-ylurea
CID 4243596
1-phenyl-3-(4H-1,2,4-triazol-4-yl)urea
CID 736779
1-(4-Nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 393650
Stk330849
CID 282317
3-Picrylamino-1,2,4-triazole
CID 5462957
1-(3-Nitrophenyl)-1H-1,2,4-triazole
CID 14950838
1-(2,4-Difluorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 971217
4-butyl-N-(3-nitrophenyl)-1,2,4-triazol-3-amine
CID 121015355
[3-nitro-N-(1,2,4-triazol-4-yl)anilino]methanol
CID 123522761
[(2-fluorophenyl)amino]-N-(1,2,4-triazol-4-yl)carboxamide
CID 4243594
1-[1-[(2E)-2-cyano-2-hydroxyiminoethyl]-1,2,4-triazol-4-ium-4-yl]-3-phenylurea
CID 9705330

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea (CID 17265868) is 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)Nn1cnnc1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is MUUZMWGAFHSZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-2-1-3-8(4-7)15(17)18/h1-6H,(H2,12,13,16).
What are the key properties of 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 248.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 17265868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).