2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide

C13H15F2N5O — CID 115459306

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C13H15F2N5O/c1-19(6-9-2-3-11(14)12(15)4-9)13(21)8-20-7-10(5-16)17-18-20/h2-4,7H,5-6,8,16H2,1H3
InChIKeyBDAKYVIUYZOFCS-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.67
Rot. Bonds5

About 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide (PubChem CID 115459306) has the molecular formula C13H15F2N5O and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
PubChem CID115459306
Molecular FormulaC13H15F2N5O
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)Cn1cc(CN)nn1
InChIInChI=1S/C13H15F2N5O/c1-19(6-9-2-3-11(14)12(15)4-9)13(21)8-20-7-10(5-16)17-18-20/h2-4,7H,5-6,8,16H2,1H3
InChIKeyBDAKYVIUYZOFCS-UHFFFAOYSA-N
XLogP0.67
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide (CID 115459306) is 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide is CN(Cc1ccc(F)c(F)c1)C(=O)Cn1cc(CN)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide?
The InChIKey is BDAKYVIUYZOFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5O/c1-19(6-9-2-3-11(14)12(15)4-9)13(21)8-20-7-10(5-16)17-18-20/h2-4,7H,5-6,8,16H2,1H3.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide has a molecular weight of 295.29 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 115459306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).