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

C10H10N6O4 — CID 2957350

IUPAC1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nn1cnnc1
InChIInChI=1S/C10H10N6O4/c1-20-9-4-7(16(18)19)2-3-8(9)13-10(17)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,17)
InChIKeyIYTJKLNXJPYZDY-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.97
Rot. Bonds4

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

1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea (PubChem CID 2957350) has the molecular formula C10H10N6O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
PubChem CID2957350
Molecular FormulaC10H10N6O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)Nn1cnnc1
InChIInChI=1S/C10H10N6O4/c1-20-9-4-7(16(18)19)2-3-8(9)13-10(17)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,17)
InChIKeyIYTJKLNXJPYZDY-UHFFFAOYSA-N
XLogP0.97
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-Methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 17374362
1-(2-Ethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819059
1-(3,4-Dimethoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 970134
1-(3-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819570
2-Ethoxy-N-[(1E)-3,4,4-trichloro-2-nitro-1-(1H-1,2,4-triazol-1-YL)buta-1,3-dien-1-YL]aniline
CID 5775976
1-(2-Methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
CID 2103176
N-(2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 698772
1-(2,5-dimethoxyphenyl)-3-nitro-1H-1,2,4-triazole
CID 45490177
1-(2-methoxy-4-nitrophenyl)-3-{1-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-3-yl}urea
CID 17388069
1-(2-Fluoro-5-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 107260687
1-[2-(Difluoromethoxy)-5-nitrophenyl]-3-(1,2,4-triazol-4-yl)urea
CID 121579781
1-(2-methoxy-4-nitrophenyl)-1H-tetrazole
CID 780998

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea (CID 2957350) is 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea is COc1cc([N+](=O)[O-])ccc1NC(=O)Nn1cnnc1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea?
The InChIKey is IYTJKLNXJPYZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O4/c1-20-9-4-7(16(18)19)2-3-8(9)13-10(17)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,17).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea?
1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea has a molecular weight of 278.23 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea is sourced from PubChem (CID 2957350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).