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

C23H18F3N5O2 — CID 146650027

IUPAC2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(-c2ncccc2C)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18F3N5O2/c1-14-6-3-4-8-18(14)21(32)29-22-28-20(19-15(2)7-5-13-27-19)30-31(22)16-9-11-17(12-10-16)33-23(24,25)26/h3-13H,1-2H3,(H,28,29,30,32)
InChIKeyMNSNMHASWDIZMI-UHFFFAOYSA-N
MW453.42 g/mol
LogP5.10
Rot. Bonds5

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

2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (PubChem CID 146650027) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
PubChem CID146650027
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1nc(-c2ncccc2C)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18F3N5O2/c1-14-6-3-4-8-18(14)21(32)29-22-28-20(19-15(2)7-5-13-27-19)30-31(22)16-9-11-17(12-10-16)33-23(24,25)26/h3-13H,1-2H3,(H,28,29,30,32)
InChIKeyMNSNMHASWDIZMI-UHFFFAOYSA-N
XLogP5.10
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide (CID 146650027) is 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is Cc1ccccc1C(=O)Nc1nc(-c2ncccc2C)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
The InChIKey is MNSNMHASWDIZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-14-6-3-4-8-18(14)21(32)29-22-28-20(19-15(2)7-5-13-27-19)30-31(22)16-9-11-17(12-10-16)33-23(24,25)26/h3-13H,1-2H3,(H,28,29,30,32).
What are the key properties of 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide?
2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide has a molecular weight of 453.42 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 146650027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).