2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide

C8H13F2N5O2 — CID 114154227

IUPAC2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
SMILESNCc1cn(CC(=O)NCC(F)(F)CO)nn1
InChIInChI=1S/C8H13F2N5O2/c9-8(10,5-16)4-12-7(17)3-15-2-6(1-11)13-14-15/h2,16H,1,3-5,11H2,(H,12,17)
InChIKeySFVKQWWUUMIYER-UHFFFAOYSA-N
MW249.22 g/mol
LogP-1.52
Rot. Bonds6

About 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide

2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide (PubChem CID 114154227) has the molecular formula C8H13F2N5O2 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
PubChem CID114154227
Molecular FormulaC8H13F2N5O2
Molecular Weight249.22 g/mol
Exact Mass249.10
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
SMILESNCc1cn(CC(=O)NCC(F)(F)CO)nn1
InChIInChI=1S/C8H13F2N5O2/c9-8(10,5-16)4-12-7(17)3-15-2-6(1-11)13-14-15/h2,16H,1,3-5,11H2,(H,12,17)
InChIKeySFVKQWWUUMIYER-UHFFFAOYSA-N
XLogP-1.52
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide (CID 114154227) is 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide is NCc1cn(CC(=O)NCC(F)(F)CO)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
The InChIKey is SFVKQWWUUMIYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N5O2/c9-8(10,5-16)4-12-7(17)3-15-2-6(1-11)13-14-15/h2,16H,1,3-5,11H2,(H,12,17).
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide?
2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide has a molecular weight of 249.22 g/mol, XLogP of -1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide is sourced from PubChem (CID 114154227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).