2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide

C11H11FN6O3 — CID 115459155

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESNCc1cn(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C11H11FN6O3/c12-9-2-1-7(3-10(9)18(20)21)14-11(19)6-17-5-8(4-13)15-16-17/h1-3,5H,4,6,13H2,(H,14,19)
InChIKeyKKMJJWXAMNOGTB-UHFFFAOYSA-N
MW294.25 g/mol
LogP0.42
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 115459155) has the molecular formula C11H11FN6O3 and a molecular weight of 294.25 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
PubChem CID115459155
Molecular FormulaC11H11FN6O3
Molecular Weight294.25 g/mol
Exact Mass294.09
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
SMILESNCc1cn(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C11H11FN6O3/c12-9-2-1-7(3-10(9)18(20)21)14-11(19)6-17-5-8(4-13)15-16-17/h1-3,5H,4,6,13H2,(H,14,19)
InChIKeyKKMJJWXAMNOGTB-UHFFFAOYSA-N
XLogP0.42
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(aminomethyl)triazol-1-yl]-N-(3,4-dicyanophenyl)acetamide
CID 107790636
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
CID 62054484
2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 107641680
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-(4-fluoro-3-nitrophenyl)-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 27667264
2-[4-(aminomethyl)triazol-1-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 113314224
2-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9212200
5-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]pyridine-2-carboxylic acid
CID 115460248
5-amino-N-(4-fluoro-3-nitrophenyl)-4-methylpentanamide
CID 82011167
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
N-(4-fluoro-3-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 87044969
N-(4-fluoro-3-nitrophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2062147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 115459155) is 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide is NCc1cn(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
The InChIKey is KKMJJWXAMNOGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN6O3/c12-9-2-1-7(3-10(9)18(20)21)14-11(19)6-17-5-8(4-13)15-16-17/h1-3,5H,4,6,13H2,(H,14,19).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 294.25 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 115459155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).