2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline

C10H10FN5O2 — CID 103883709

IUPAC2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCn1cnc(CNc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C10H10FN5O2/c1-15-6-13-10(14-15)5-12-9-3-2-7(16(17)18)4-8(9)11/h2-4,6,12H,5H2,1H3
InChIKeyZRIINKSEHSIDBF-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.47
Rot. Bonds4

About 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline

2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (PubChem CID 103883709) has the molecular formula C10H10FN5O2 and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
PubChem CID103883709
Molecular FormulaC10H10FN5O2
Molecular Weight251.22 g/mol
Exact Mass251.08
IUPAC Name2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCn1cnc(CNc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C10H10FN5O2/c1-15-6-13-10(14-15)5-12-9-3-2-7(16(17)18)4-8(9)11/h2-4,6,12H,5H2,1H3
InChIKeyZRIINKSEHSIDBF-UHFFFAOYSA-N
XLogP1.47
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
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-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103883747
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-fluoro-4-nitroaniline
CID 133445757
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-nitroaniline
CID 168584054
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
CID 47282320
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
N-but-2-ynyl-2-fluoro-4-nitroaniline
CID 115869270
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (CID 103883709) is 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is Cn1cnc(CNc2ccc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The InChIKey is ZRIINKSEHSIDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O2/c1-15-6-13-10(14-15)5-12-9-3-2-7(16(17)18)4-8(9)11/h2-4,6,12H,5H2,1H3.
What are the key properties of 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline has a molecular weight of 251.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 103883709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).