1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide

C12H13F2N5O3 — CID 136561762

IUPAC1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(C(F)(F)CO)nn2)c(C)n1
InChIInChI=1S/C12H13F2N5O3/c1-7-8(3-4-10(15-7)22-2)16-11(21)9-5-19(18-17-9)12(13,14)6-20/h3-5,20H,6H2,1-2H3,(H,16,21)
InChIKeyGSPUZPXTSLDEAA-UHFFFAOYSA-N
MW313.26 g/mol
LogP0.78
Rot. Bonds5

About 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide

1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide (PubChem CID 136561762) has the molecular formula C12H13F2N5O3 and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide
PubChem CID136561762
Molecular FormulaC12H13F2N5O3
Molecular Weight313.26 g/mol
Exact Mass313.10
IUPAC Name1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(C(F)(F)CO)nn2)c(C)n1
InChIInChI=1S/C12H13F2N5O3/c1-7-8(3-4-10(15-7)22-2)16-11(21)9-5-19(18-17-9)12(13,14)6-20/h3-5,20H,6H2,1-2H3,(H,16,21)
InChIKeyGSPUZPXTSLDEAA-UHFFFAOYSA-N
XLogP0.78
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide?
The IUPAC name of 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide (CID 136561762) is 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide?
The canonical SMILES for 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide is COc1ccc(NC(=O)c2cn(C(F)(F)CO)nn2)c(C)n1.
What is the InChIKey of 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide?
The InChIKey is GSPUZPXTSLDEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O3/c1-7-8(3-4-10(15-7)22-2)16-11(21)9-5-19(18-17-9)12(13,14)6-20/h3-5,20H,6H2,1-2H3,(H,16,21).
What are the key properties of 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide?
1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide has a molecular weight of 313.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoro-2-hydroxyethyl)-N-(6-methoxy-2-methyl-3-pyridinyl)triazole-4-carboxamide is sourced from PubChem (CID 136561762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).