N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide

C20H22FN5O — CID 119548863

IUPACN-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCCc2ccc(N)cc2)nn1-c1ccccc1F
InChIInChI=1S/C20H22FN5O/c1-13(2)19-24-18(25-26(19)17-6-4-3-5-16(17)21)20(27)23-12-11-14-7-9-15(22)10-8-14/h3-10,13H,11-12,22H2,1-2H3,(H,23,27)
InChIKeyYNUIZBNHUMYSKI-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.08
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide

N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 119548863) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID119548863
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)NCCc2ccc(N)cc2)nn1-c1ccccc1F
InChIInChI=1S/C20H22FN5O/c1-13(2)19-24-18(25-26(19)17-6-4-3-5-16(17)21)20(27)23-12-11-14-7-9-15(22)10-8-14/h3-10,13H,11-12,22H2,1-2H3,(H,23,27)
InChIKeyYNUIZBNHUMYSKI-UHFFFAOYSA-N
XLogP3.08
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119548308
N-[2-(4-aminophenyl)ethyl]-1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119548307
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
N-(1-amino-4-methylpentan-2-yl)-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119587509
1-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 110000868
1-(2-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119557786
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
1-(2-fluorophenyl)-N-(3-hydroxybutyl)-5-propyl-1,2,4-triazole-3-carboxamide
CID 111462985
N-[2-(4-aminophenyl)ethyl]-2-fluorobenzamide
CID 39359576
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119633234
1-(2-fluorophenyl)-N-(3-methylpiperidin-4-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120556336
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545347

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 119548863) is N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)NCCc2ccc(N)cc2)nn1-c1ccccc1F.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is YNUIZBNHUMYSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-13(2)19-24-18(25-26(19)17-6-4-3-5-16(17)21)20(27)23-12-11-14-7-9-15(22)10-8-14/h3-10,13H,11-12,22H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 119548863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).