1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide

C17H17FN4O3 — CID 86263699

IUPAC1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CC(O)c3ccccc3F)nn2)o1
InChIInChI=1S/C17H17FN4O3/c1-11-6-7-12(25-11)8-19-17(24)15-9-22(21-20-15)10-16(23)13-4-2-3-5-14(13)18/h2-7,9,16,23H,8,10H2,1H3,(H,19,24)
InChIKeyAKAVNTVCVFJJAF-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.98
Rot. Bonds6

About 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide

1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide (PubChem CID 86263699) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide
PubChem CID86263699
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CC(O)c3ccccc3F)nn2)o1
InChIInChI=1S/C17H17FN4O3/c1-11-6-7-12(25-11)8-19-17(24)15-9-22(21-20-15)10-16(23)13-4-2-3-5-14(13)18/h2-7,9,16,23H,8,10H2,1H3,(H,19,24)
InChIKeyAKAVNTVCVFJJAF-UHFFFAOYSA-N
XLogP1.98
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide (CID 86263699) is 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CC(O)c3ccccc3F)nn2)o1.
What is the InChIKey of 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide?
The InChIKey is AKAVNTVCVFJJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-11-6-7-12(25-11)8-19-17(24)15-9-22(21-20-15)10-16(23)13-4-2-3-5-14(13)18/h2-7,9,16,23H,8,10H2,1H3,(H,19,24).
What are the key properties of 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide?
1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-2-hydroxyethyl]-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 86263699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).