1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole

C12H11FN4O3 — CID 154662988

IUPAC1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole
SMILESCOc1c(-c2ncn(C3CC3)n2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-20-11-9(4-7(13)5-10(11)17(18)19)12-14-6-16(15-12)8-2-3-8/h4-6,8H,2-3H2,1H3
InChIKeyVSQVPUBUBYINJJ-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.34
Rot. Bonds4

About 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole

1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole (PubChem CID 154662988) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole
PubChem CID154662988
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole
SMILESCOc1c(-c2ncn(C3CC3)n2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-20-11-9(4-7(13)5-10(11)17(18)19)12-14-6-16(15-12)8-2-3-8/h4-6,8H,2-3H2,1H3
InChIKeyVSQVPUBUBYINJJ-UHFFFAOYSA-N
XLogP2.34
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
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'}

Analyze 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
1-(2,2-difluoroethyl)-3-(2-methoxy-3-nitrophenyl)-1,2,4-triazole
CID 170439732
1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 155239876
(3,4-dimethoxy-5-nitrophenyl)-(3-fluoro-5-methoxyphenyl)methanone
CID 172740515
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclopentan-1-one
CID 79642871
1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one
CID 168838639
5-fluoro-8-methoxy-7-nitroquinoline
CID 166150140
1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349917
[4-(6-methoxy-5-nitroindazol-2-yl)cyclohexyl]methanol
CID 162721663

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole (CID 154662988) is 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole is COc1c(-c2ncn(C3CC3)n2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole?
The InChIKey is VSQVPUBUBYINJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-20-11-9(4-7(13)5-10(11)17(18)19)12-14-6-16(15-12)8-2-3-8/h4-6,8H,2-3H2,1H3.
What are the key properties of 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole?
1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole has a molecular weight of 278.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(5-fluoro-2-methoxy-3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 154662988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).