4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid

C18H16F3N5O4 — CID 117078847

IUPAC4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)NCc2nc(-c3ccncc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N5O2.C2HF3O2/c1-23-13-4-2-12(3-5-13)16(22)18-10-14-19-15(21-20-14)11-6-8-17-9-7-11;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21);(H,6,7)
InChIKeyAHOAHDFYQMOCCZ-UHFFFAOYSA-N
MW423.35 g/mol
LogP2.44
Rot. Bonds5

About 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid

4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117078847) has the molecular formula C18H16F3N5O4 and a molecular weight of 423.35 g/mol. Its IUPAC name is 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID117078847
Molecular FormulaC18H16F3N5O4
Molecular Weight423.35 g/mol
Exact Mass423.12
IUPAC Name4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)NCc2nc(-c3ccncc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15N5O2.C2HF3O2/c1-23-13-4-2-12(3-5-13)16(22)18-10-14-19-15(21-20-14)11-6-8-17-9-7-11;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21);(H,6,7)
InChIKeyAHOAHDFYQMOCCZ-UHFFFAOYSA-N
XLogP2.44
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid (CID 117078847) is 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)NCc2nc(-c3ccncc3)n[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is AHOAHDFYQMOCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2.C2HF3O2/c1-23-13-4-2-12(3-5-13)16(22)18-10-14-19-15(21-20-14)11-6-8-17-9-7-11;3-2(4,5)1(6)7/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21);(H,6,7).
What are the key properties of 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).