5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide

C19H20FN5O — CID 50929044

IUPAC5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide
SMILESCC(C)c1ccc(CNC(=O)c2n[nH]nc2Nc2ccccc2F)cc1
InChIInChI=1S/C19H20FN5O/c1-12(2)14-9-7-13(8-10-14)11-21-19(26)17-18(24-25-23-17)22-16-6-4-3-5-15(16)20/h3-10,12H,11H2,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyPZWAFHXHRPJMLP-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.74
Rot. Bonds6

About 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide

5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide (PubChem CID 50929044) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide
PubChem CID50929044
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide
SMILESCC(C)c1ccc(CNC(=O)c2n[nH]nc2Nc2ccccc2F)cc1
InChIInChI=1S/C19H20FN5O/c1-12(2)14-9-7-13(8-10-14)11-21-19(26)17-18(24-25-23-17)22-16-6-4-3-5-15(16)20/h3-10,12H,11H2,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyPZWAFHXHRPJMLP-UHFFFAOYSA-N
XLogP3.74
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide
CID 95183687
2-(2-fluoroanilino)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyridine-3-carboxamide
CID 60556369
N-(4-ethoxyphenyl)-5-(2-fluoroanilino)-2H-triazole-4-carboxamide
CID 71821031
2-fluoro-N-(4-propan-2-ylphenyl)aniline
CID 155290026
N-[(4-chlorophenyl)methyl]-6-(2-fluoroanilino)pyridazine-3-carboxamide
CID 109119919
4-amino-3-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 62680801
6-(2-fluoroanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348436
N-[(4-chlorophenyl)methyl]-6-(2-fluoroanilino)pyridine-3-carboxamide
CID 109157003
4-bromo-3-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 63525830
2-[[(2-fluorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1199592
(2S)-N-benzyl-2-[[4,6-bis(2-fluoroanilino)-1,3,5-triazin-2-yl]amino]propanamide
CID 41284505
3-(methylamino)-N-[(4-propan-2-ylphenyl)methyl]pyridine-4-carboxamide
CID 105069426

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide (CID 50929044) is 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide is CC(C)c1ccc(CNC(=O)c2n[nH]nc2Nc2ccccc2F)cc1.
What is the InChIKey of 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide?
The InChIKey is PZWAFHXHRPJMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-12(2)14-9-7-13(8-10-14)11-21-19(26)17-18(24-25-23-17)22-16-6-4-3-5-15(16)20/h3-10,12H,11H2,1-2H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide?
5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 50929044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).