N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

C17H14F3N5O3 — CID 156565639

IUPACN-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1cccnc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C17H14F3N5O3/c1-27-12-7-4-8-21-14(12)15-23-13(24-25-15)9-22-16(26)10-5-2-3-6-11(10)28-17(18,19)20/h2-8H,9H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyUTBUFIYDOZLJDA-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.70
Rot. Bonds6

About N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide

N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (PubChem CID 156565639) has the molecular formula C17H14F3N5O3 and a molecular weight of 393.33 g/mol. Its IUPAC name is N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
PubChem CID156565639
Molecular FormulaC17H14F3N5O3
Molecular Weight393.33 g/mol
Exact Mass393.10
IUPAC NameN-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
SMILESCOc1cccnc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C17H14F3N5O3/c1-27-12-7-4-8-21-14(12)15-23-13(24-25-15)9-22-16(26)10-5-2-3-6-11(10)28-17(18,19)20/h2-8H,9H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyUTBUFIYDOZLJDA-UHFFFAOYSA-N
XLogP2.70
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide (CID 156565639) is N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is COc1cccnc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)(F)F)n1.
What is the InChIKey of N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
The InChIKey is UTBUFIYDOZLJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O3/c1-27-12-7-4-8-21-14(12)15-23-13(24-25-15)9-22-16(26)10-5-2-3-6-11(10)28-17(18,19)20/h2-8H,9H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide?
N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide has a molecular weight of 393.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methoxy-2-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 156565639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).