2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide

C9H9F2N5O2 — CID 68759566

IUPAC2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide
SMILESCC(F)(F)c1coc(Cn2ncc(C(N)=O)n2)n1
InChIInChI=1S/C9H9F2N5O2/c1-9(10,11)6-4-18-7(14-6)3-16-13-2-5(15-16)8(12)17/h2,4H,3H2,1H3,(H2,12,17)
InChIKeyKLOIGYMLLSBQMQ-UHFFFAOYSA-N
MW257.20 g/mol
LogP0.52
Rot. Bonds4

About 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide

2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide (PubChem CID 68759566) has the molecular formula C9H9F2N5O2 and a molecular weight of 257.20 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide
PubChem CID68759566
Molecular FormulaC9H9F2N5O2
Molecular Weight257.20 g/mol
Exact Mass257.07
IUPAC Name2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide
SMILESCC(F)(F)c1coc(Cn2ncc(C(N)=O)n2)n1
InChIInChI=1S/C9H9F2N5O2/c1-9(10,11)6-4-18-7(14-6)3-16-13-2-5(15-16)8(12)17/h2,4H,3H2,1H3,(H2,12,17)
InChIKeyKLOIGYMLLSBQMQ-UHFFFAOYSA-N
XLogP0.52
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide (CID 68759566) is 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide is CC(F)(F)c1coc(Cn2ncc(C(N)=O)n2)n1.
What is the InChIKey of 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is KLOIGYMLLSBQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N5O2/c1-9(10,11)6-4-18-7(14-6)3-16-13-2-5(15-16)8(12)17/h2,4H,3H2,1H3,(H2,12,17).
What are the key properties of 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide?
2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 257.20 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 68759566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).