N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine

C12H14FN5O2 — CID 86791776

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine
SMILESCN(CCn1cnc([N+](=O)[O-])n1)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FN5O2/c1-16(8-10-2-4-11(13)5-3-10)6-7-17-9-14-12(15-17)18(19)20/h2-5,9H,6-8H2,1H3
InChIKeyIXLHTYWRZJXTJS-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.46
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine

N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine (PubChem CID 86791776) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine
PubChem CID86791776
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine
SMILESCN(CCn1cnc([N+](=O)[O-])n1)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FN5O2/c1-16(8-10-2-4-11(13)5-3-10)6-7-17-9-14-12(15-17)18(19)20/h2-5,9H,6-8H2,1H3
InChIKeyIXLHTYWRZJXTJS-UHFFFAOYSA-N
XLogP1.46
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine (CID 86791776) is N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine is CN(CCn1cnc([N+](=O)[O-])n1)Cc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine?
The InChIKey is IXLHTYWRZJXTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-16(8-10-2-4-11(13)5-3-10)6-7-17-9-14-12(15-17)18(19)20/h2-5,9H,6-8H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine?
N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine has a molecular weight of 279.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)ethanamine is sourced from PubChem (CID 86791776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).