1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine

C12H14FN5O2 — CID 115981597

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14FN5O2/c1-2-3-11-12(14)15-16-17(11)7-8-4-9(13)6-10(5-8)18(19)20/h4-6H,2-3,7,14H2,1H3
InChIKeyFKEXTABABLEXIC-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.91
Rot. Bonds5

About 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine

1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine (PubChem CID 115981597) has the molecular formula C12H14FN5O2 and a molecular weight of 279.27 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
PubChem CID115981597
Molecular FormulaC12H14FN5O2
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14FN5O2/c1-2-3-11-12(14)15-16-17(11)7-8-4-9(13)6-10(5-8)18(19)20/h4-6H,2-3,7,14H2,1H3
InChIKeyFKEXTABABLEXIC-UHFFFAOYSA-N
XLogP1.91
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.91
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

1-(2,4-difluoro-6-nitrophenyl)-5-propyltriazol-4-amine
CID 81313216
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine
CID 103185169
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
1-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 112649227
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-(2,2-difluoroethyl)-5-propyltriazol-4-amine
CID 79542477
5-ethyl-1-[(4-fluorophenyl)methyl]triazol-4-amine
CID 79542224
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
5-ethyl-1-(2-fluoro-4-nitrophenyl)triazol-4-amine
CID 79508837
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine (CID 115981597) is 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine is CCCc1c(N)nnn1Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine?
The InChIKey is FKEXTABABLEXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-2-3-11-12(14)15-16-17(11)7-8-4-9(13)6-10(5-8)18(19)20/h4-6H,2-3,7,14H2,1H3.
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine?
1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine has a molecular weight of 279.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine is sourced from PubChem (CID 115981597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).