5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide

C17H16FN5O — CID 95183687

IUPAC5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1n[nH]nc1Nc1ccccc1F)c1ccccc1
InChIInChI=1S/C17H16FN5O/c1-11(12-7-3-2-4-8-12)19-17(24)15-16(22-23-21-15)20-14-10-6-5-9-13(14)18/h2-11H,1H3,(H,19,24)(H2,20,21,22,23)/t11-/m1/s1
InChIKeyRLTLEYMPKLYJOK-LLVKDONJSA-N
MW325.35 g/mol
LogP3.18
Rot. Bonds5

About 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide

5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide (PubChem CID 95183687) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide
PubChem CID95183687
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1n[nH]nc1Nc1ccccc1F)c1ccccc1
InChIInChI=1S/C17H16FN5O/c1-11(12-7-3-2-4-8-12)19-17(24)15-16(22-23-21-15)20-14-10-6-5-9-13(14)18/h2-11H,1H3,(H,19,24)(H2,20,21,22,23)/t11-/m1/s1
InChIKeyRLTLEYMPKLYJOK-LLVKDONJSA-N
XLogP3.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-fluoroanilino)-N-[(4-propan-2-ylphenyl)methyl]-2H-triazole-4-carboxamide
CID 50929044
5-(4-ethylanilino)-N-(1-phenylethyl)-2H-triazole-4-carboxamide
CID 50928986
5-amino-N-(1-phenylethyl)-2H-triazole-4-carboxamide
CID 110484935
5-(2-fluoroanilino)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109188905
5-(4-ethylanilino)-N-[1-(4-fluorophenyl)ethyl]-2H-triazole-4-carboxamide
CID 50928987
1-(2-fluorophenyl)-3-[(1S)-1-phenylethyl]urea
CID 6995379
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
N-[(1R)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864135
N-[(1S)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864140
2-hydrazinyl-N-(1-phenylethyl)benzamide
CID 62248479
N-[(1R)-1-phenylethyl]cyclohepta[c]pyrazole-3-carboxamide
CID 91287100
N-[(1R)-1-phenylethyl]pyrimidine-2-carboxamide
CID 91294472

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide (CID 95183687) is 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide is C[C@@H](NC(=O)c1n[nH]nc1Nc1ccccc1F)c1ccccc1.
What is the InChIKey of 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide?
The InChIKey is RLTLEYMPKLYJOK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-11(12-7-3-2-4-8-12)19-17(24)15-16(22-23-21-15)20-14-10-6-5-9-13(14)18/h2-11H,1H3,(H,19,24)(H2,20,21,22,23)/t11-/m1/s1.
What are the key properties of 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide?
5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide has a molecular weight of 325.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroanilino)-N-[(1R)-1-phenylethyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 95183687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).