3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide

C17H21FN4O3 — CID 91764038

IUPAC3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(F)c2)C1
InChIInChI=1S/C17H21FN4O3/c1-25-6-5-22-15(10-23)20-21-16(22)12-8-14(9-12)19-17(24)11-3-2-4-13(18)7-11/h2-4,7,12,14,23H,5-6,8-10H2,1H3,(H,19,24)
InChIKeyBYCRMERZGRDXEJ-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.23
Rot. Bonds7

About 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide

3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide (PubChem CID 91764038) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
PubChem CID91764038
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(F)c2)C1
InChIInChI=1S/C17H21FN4O3/c1-25-6-5-22-15(10-23)20-21-16(22)12-8-14(9-12)19-17(24)11-3-2-4-13(18)7-11/h2-4,7,12,14,23H,5-6,8-10H2,1H3,(H,19,24)
InChIKeyBYCRMERZGRDXEJ-UHFFFAOYSA-N
XLogP1.23
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide (CID 91764038) is 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide is COCCn1c(CO)nnc1C1CC(NC(=O)c2cccc(F)c2)C1.
What is the InChIKey of 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The InChIKey is BYCRMERZGRDXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-25-6-5-22-15(10-23)20-21-16(22)12-8-14(9-12)19-17(24)11-3-2-4-13(18)7-11/h2-4,7,12,14,23H,5-6,8-10H2,1H3,(H,19,24).
What are the key properties of 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide has a molecular weight of 348.38 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide is sourced from PubChem (CID 91764038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).