4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide

C16H12F3N5O — CID 99949555

IUPAC4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide
SMILESO=C(N[C@@H](c1ccccn1)C(F)(F)F)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)14(13-3-1-2-8-20-13)23-15(25)11-4-6-12(7-5-11)24-9-21-22-10-24/h1-10,14H,(H,23,25)/t14-/m0/s1
InChIKeyAISBQHXBRBGVKP-AWEZNQCLSA-N
MW347.30 g/mol
LogP2.70
Rot. Bonds4

About 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide

4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide (PubChem CID 99949555) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide.

Molecular Properties

Compound Name4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide
PubChem CID99949555
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide
SMILESO=C(N[C@@H](c1ccccn1)C(F)(F)F)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)14(13-3-1-2-8-20-13)23-15(25)11-4-6-12(7-5-11)24-9-21-22-10-24/h1-10,14H,(H,23,25)/t14-/m0/s1
InChIKeyAISBQHXBRBGVKP-AWEZNQCLSA-N
XLogP2.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide with MolForge

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Related Compounds

4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide
CID 77091530
1-methyl-6-oxo-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyridazine-3-carboxamide
CID 77095074
1-ethyl-3-propan-2-yl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 77083070
3-(2-aminoethoxy)-4-methoxy-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide
CID 126453153
1-methyl-3-(2-methylpropyl)-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyrazole-5-carboxamide
CID 97113329
1-methyl-3-(2-methylpropyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]pyrazole-5-carboxamide
CID 97113328
3-methoxy-4-(1-methylpiperidin-4-yl)oxy-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzamide
CID 56713606
3-(4-fluorophenyl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]imidazo[1,5-a]pyridine-1-carboxamide
CID 58023866
1-cyclohexyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)triazole-4-carboxamide
CID 45234511
2-[2,2,2-trifluoro-1-(sulfinoamino)ethyl]pyridine
CID 176830597
4-tert-butyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 35939821
2-(5-aminotetrazol-1-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide
CID 131946893

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide?
The IUPAC name of 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide (CID 99949555) is 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide.
What is the SMILES notation for 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide?
The canonical SMILES for 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide is O=C(N[C@@H](c1ccccn1)C(F)(F)F)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide?
The InChIKey is AISBQHXBRBGVKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12F3N5O/c17-16(18,19)14(13-3-1-2-8-20-13)23-15(25)11-4-6-12(7-5-11)24-9-21-22-10-24/h1-10,14H,(H,23,25)/t14-/m0/s1.
What are the key properties of 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide?
4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide has a molecular weight of 347.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide is sourced from PubChem (CID 99949555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).