1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine

C12H15N5O2 — CID 106227889

IUPAC1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H15N5O2/c1-2-11(13)12-8-16(15-14-12)7-9-3-5-10(6-4-9)17(18)19/h3-6,8,11H,2,7,13H2,1H3
InChIKeyGPOGTDNKLYWMAZ-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.64
Rot. Bonds5

About 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine

1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 106227889) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
PubChem CID106227889
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C12H15N5O2/c1-2-11(13)12-8-16(15-14-12)7-9-3-5-10(6-4-9)17(18)19/h3-6,8,11H,2,7,13H2,1H3
InChIKeyGPOGTDNKLYWMAZ-UHFFFAOYSA-N
XLogP1.64
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.64
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-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 25011712
[4-[[4-(1-aminopropyl)triazol-1-yl]methyl]phenyl]methanol
CID 106227746
1-[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114161084
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine
CID 104942316
3-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460595
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
1-[1-[(2-chloro-4-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 81443917
1-[1-(2-ethylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106227430

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine (CID 106227889) is 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine is CCC(N)c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is GPOGTDNKLYWMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-2-11(13)12-8-16(15-14-12)7-9-3-5-10(6-4-9)17(18)19/h3-6,8,11H,2,7,13H2,1H3.
What are the key properties of 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine?
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106227889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).