1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine

C9H8FN5O2 — CID 79508285

IUPAC1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine
SMILESCc1c(N)nnn1-c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FN5O2/c1-5-9(11)12-13-14(5)6-2-3-7(10)8(4-6)15(16)17/h2-4H,11H2,1H3
InChIKeyKCPATYVUGFMWGK-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.21
Rot. Bonds2

About 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine

1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine (PubChem CID 79508285) has the molecular formula C9H8FN5O2 and a molecular weight of 237.19 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine
PubChem CID79508285
Molecular FormulaC9H8FN5O2
Molecular Weight237.19 g/mol
Exact Mass237.07
IUPAC Name1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine
SMILESCc1c(N)nnn1-c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FN5O2/c1-5-9(11)12-13-14(5)6-2-3-7(10)8(4-6)15(16)17/h2-4H,11H2,1H3
InChIKeyKCPATYVUGFMWGK-UHFFFAOYSA-N
XLogP1.21
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.21
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

5-methyl-1-(3-methyl-4-nitrophenyl)triazol-4-amine
CID 79508197
1-(4-fluoro-3-nitrophenyl)-5-methylpyrazol-3-amine
CID 102942610
1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one
CID 58287202
1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine
CID 113439032
N-[[1-(4-fluoro-3-nitrophenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 62735419
1-(3-fluoro-4-nitrophenyl)-5-methyltetrazole
CID 170646036
1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
CID 79508306
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-dione
CID 2783302
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
1-(4-bromo-3-nitrophenyl)-5-cyclopropyltriazol-4-amine
CID 79768021

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine (CID 79508285) is 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine is Cc1c(N)nnn1-c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine?
The InChIKey is KCPATYVUGFMWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O2/c1-5-9(11)12-13-14(5)6-2-3-7(10)8(4-6)15(16)17/h2-4H,11H2,1H3.
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine?
1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine has a molecular weight of 237.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine is sourced from PubChem (CID 79508285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).