4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide

C16H12F3N5O — CID 77091530

IUPAC4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide
SMILESO=C(NC(c1cccnc1)C(F)(F)F)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)14(12-2-1-7-20-8-12)23-15(25)11-3-5-13(6-4-11)24-9-21-22-10-24/h1-10,14H,(H,23,25)
InChIKeyJFJSZPCSYMEJQE-UHFFFAOYSA-N
MW347.30 g/mol
LogP2.70
Rot. Bonds4

About 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide

4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide (PubChem CID 77091530) 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-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide.

Molecular Properties

Compound Name4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide
PubChem CID77091530
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide
SMILESO=C(NC(c1cccnc1)C(F)(F)F)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)14(12-2-1-7-20-8-12)23-15(25)11-3-5-13(6-4-11)24-9-21-22-10-24/h1-10,14H,(H,23,25)
InChIKeyJFJSZPCSYMEJQE-UHFFFAOYSA-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

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Related Compounds

4-(1,2,4-triazol-4-yl)-N-[(1S)-2,2,2-trifluoro-1-pyridin-2-ylethyl]benzamide
CID 99949555
2-(ethylamino)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrimidine-5-carboxamide
CID 72895592
3-(5-methyltetrazol-1-yl)-N-[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl]benzamide
CID 99946998
4-chloro-N-[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1H-pyrazole-5-carboxamide
CID 97433684
N-[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl]hydroxylamine
CID 131036778
4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrimidine-5-carboxamide
CID 74244228
3,6,7-trimethyl-N-[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1-benzofuran-2-carboxamide
CID 29105538
2,2,2-trifluoro-N-methyl-1-pyridin-3-ylethanamine
CID 55273393
N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 77081558
4-ethyl-2-methyl-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,3-thiazole-5-carboxamide
CID 99946797
3-pyridin-2-yl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-pyrazole-5-carboxamide
CID 74231438
2-(cyclopropylamino)-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]acetamide
CID 99934472

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide?
The IUPAC name of 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide (CID 77091530) is 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide.
What is the SMILES notation for 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide?
The canonical SMILES for 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide is O=C(NC(c1cccnc1)C(F)(F)F)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide?
The InChIKey is JFJSZPCSYMEJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O/c17-16(18,19)14(12-2-1-7-20-8-12)23-15(25)11-3-5-13(6-4-11)24-9-21-22-10-24/h1-10,14H,(H,23,25).
What are the key properties of 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide?
4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-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-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 77091530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).