2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide

C12H13F2N5O2 — CID 115459137

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide
SMILESNCc1cn(CC(=O)Nc2cccc(OC(F)F)c2)nn1
InChIInChI=1S/C12H13F2N5O2/c13-12(14)21-10-3-1-2-8(4-10)16-11(20)7-19-6-9(5-15)17-18-19/h1-4,6,12H,5,7,15H2,(H,16,20)
InChIKeyDZUUZUXVBIDUTE-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.98
Rot. Bonds6

About 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide (PubChem CID 115459137) has the molecular formula C12H13F2N5O2 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide
PubChem CID115459137
Molecular FormulaC12H13F2N5O2
Molecular Weight297.26 g/mol
Exact Mass297.10
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide
SMILESNCc1cn(CC(=O)Nc2cccc(OC(F)F)c2)nn1
InChIInChI=1S/C12H13F2N5O2/c13-12(14)21-10-3-1-2-8(4-10)16-11(20)7-19-6-9(5-15)17-18-19/h1-4,6,12H,5,7,15H2,(H,16,20)
InChIKeyDZUUZUXVBIDUTE-UHFFFAOYSA-N
XLogP0.98
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide (CID 115459137) is 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide is NCc1cn(CC(=O)Nc2cccc(OC(F)F)c2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide?
The InChIKey is DZUUZUXVBIDUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O2/c13-12(14)21-10-3-1-2-8(4-10)16-11(20)7-19-6-9(5-15)17-18-19/h1-4,6,12H,5,7,15H2,(H,16,20).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide has a molecular weight of 297.26 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-[3-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 115459137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).