2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide

C11H9F4N5O — CID 107641680

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
SMILESNCc1cn(CC(=O)Nc2c(F)c(F)cc(F)c2F)nn1
InChIInChI=1S/C11H9F4N5O/c12-6-1-7(13)10(15)11(9(6)14)17-8(21)4-20-3-5(2-16)18-19-20/h1,3H,2,4,16H2,(H,17,21)
InChIKeyQRLIPMMTYOLZGE-UHFFFAOYSA-N
MW303.22 g/mol
LogP0.93
Rot. Bonds4

About 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide (PubChem CID 107641680) has the molecular formula C11H9F4N5O and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
PubChem CID107641680
Molecular FormulaC11H9F4N5O
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
SMILESNCc1cn(CC(=O)Nc2c(F)c(F)cc(F)c2F)nn1
InChIInChI=1S/C11H9F4N5O/c12-6-1-7(13)10(15)11(9(6)14)17-8(21)4-20-3-5(2-16)18-19-20/h1,3H,2,4,16H2,(H,17,21)
InChIKeyQRLIPMMTYOLZGE-UHFFFAOYSA-N
XLogP0.93
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46868049
2-[4-(aminomethyl)triazol-1-yl]-N-(4-bromo-2,6-dimethylphenyl)acetamide
CID 115458933
2-[4-(aminomethyl)triazol-1-yl]-N-(5-fluoro-2-pyridinyl)acetamide
CID 113314224
2-[4-(aminomethyl)triazol-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 62054655
2-[4-(aminomethyl)triazol-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 62054464
N-(2,6-difluorophenyl)-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
CID 62399594
2-[4-(aminomethyl)triazol-1-yl]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 115459155
2-[4-(2-aminoethyl)triazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 116642027
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 62053635
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 116641691
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-bromobenzoic acid
CID 115459835
2-[4-(aminomethyl)triazol-1-yl]-N-(2,5-dichloro-4-methylphenyl)acetamide
CID 104727118

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide (CID 107641680) is 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide is NCc1cn(CC(=O)Nc2c(F)c(F)cc(F)c2F)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide?
The InChIKey is QRLIPMMTYOLZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N5O/c12-6-1-7(13)10(15)11(9(6)14)17-8(21)4-20-3-5(2-16)18-19-20/h1,3H,2,4,16H2,(H,17,21).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide has a molecular weight of 303.22 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide is sourced from PubChem (CID 107641680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).