N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H16FN5O2 — CID 107335706

IUPACN-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C13H16FN5O2/c1-9(2)6-15-7-11-8-18(17-16-11)12-3-10(14)4-13(5-12)19(20)21/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyYMSHQWSWAHZVKI-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.06
Rot. Bonds6

About N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107335706) has the molecular formula C13H16FN5O2 and a molecular weight of 293.30 g/mol. Its IUPAC name is N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107335706
Molecular FormulaC13H16FN5O2
Molecular Weight293.30 g/mol
Exact Mass293.13
IUPAC NameN-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C13H16FN5O2/c1-9(2)6-15-7-11-8-18(17-16-11)12-3-10(14)4-13(5-12)19(20)21/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyYMSHQWSWAHZVKI-UHFFFAOYSA-N
XLogP2.06
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.06
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

2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107370975
2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205092
2-[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]acetic acid
CID 107461230
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66204275
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107335706) is N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(-c2cc(F)cc([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YMSHQWSWAHZVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O2/c1-9(2)6-15-7-11-8-18(17-16-11)12-3-10(14)4-13(5-12)19(20)21/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 293.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107335706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).