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

C11H11FN4O3 — CID 115393589

IUPAC3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1-c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN4O3/c1-19-5-4-15-7-13-14-11(15)9-6-8(12)2-3-10(9)16(17)18/h2-3,6-7H,4-5H2,1H3
InChIKeyJPKOUQJSTFLGHV-UHFFFAOYSA-N
MW266.23 g/mol
LogP1.64
Rot. Bonds5

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

3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115393589) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115393589
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1-c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN4O3/c1-19-5-4-15-7-13-14-11(15)9-6-8(12)2-3-10(9)16(17)18/h2-3,6-7H,4-5H2,1H3
InChIKeyJPKOUQJSTFLGHV-UHFFFAOYSA-N
XLogP1.64
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 51.64
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'}

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Related Compounds

4-ethyl-3-(5-fluoro-2-nitrophenyl)-1,2,4-triazole
CID 115394724
3-(2,5-difluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301014
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
CID 55107302
3-(5-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301025
5-fluoro-2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
CID 104643364
3-(bromomethyl)-5-(5-fluoro-2-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115399708
[4-ethyl-5-(5-fluoro-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593504
3-(2,5-difluorophenyl)-4-propyl-1,2,4-triazole
CID 115395120
3-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113300977
3-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1H-pyridin-4-one
CID 136812983
3-(2-fluoro-6-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393517
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4,6-dimethylaniline
CID 63112611

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 115393589) is 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1-c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is JPKOUQJSTFLGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c1-19-5-4-15-7-13-14-11(15)9-6-8(12)2-3-10(9)16(17)18/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 266.23 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115393589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).