1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide

C21H23FN4O2 — CID 119047806

IUPAC1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccc(Cn2nnc(C(=O)NCC(O)c3cccc(F)c3)c2C)cc1
InChIInChI=1S/C21H23FN4O2/c1-3-15-7-9-16(10-8-15)13-26-14(2)20(24-25-26)21(28)23-12-19(27)17-5-4-6-18(22)11-17/h4-11,19,27H,3,12-13H2,1-2H3,(H,23,28)
InChIKeyVRAKPZRJWQOSBY-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.80
Rot. Bonds7

About 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide

1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide (PubChem CID 119047806) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
PubChem CID119047806
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccc(Cn2nnc(C(=O)NCC(O)c3cccc(F)c3)c2C)cc1
InChIInChI=1S/C21H23FN4O2/c1-3-15-7-9-16(10-8-15)13-26-14(2)20(24-25-26)21(28)23-12-19(27)17-5-4-6-18(22)11-17/h4-11,19,27H,3,12-13H2,1-2H3,(H,23,28)
InChIKeyVRAKPZRJWQOSBY-UHFFFAOYSA-N
XLogP2.80
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide
CID 124849658
1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide
CID 119047859
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 95876220
1-[(4-ethylphenyl)methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 119046922
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
2-(4-ethylanilino)-1-(3-fluorophenyl)ethanol
CID 60901648
1-(cyclopentylmethyl)-N-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-5-methyltriazole-4-carboxamide
CID 139005900
N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(2-methylphenyl)acetamide
CID 51094283
N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95866889
5-chloro-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 75405537
N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 24856374

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide (CID 119047806) is 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide is CCc1ccc(Cn2nnc(C(=O)NCC(O)c3cccc(F)c3)c2C)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is VRAKPZRJWQOSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-3-15-7-9-16(10-8-15)13-26-14(2)20(24-25-26)21(28)23-12-19(27)17-5-4-6-18(22)11-17/h4-11,19,27H,3,12-13H2,1-2H3,(H,23,28).
What are the key properties of 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide?
1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 119047806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).