4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide

C21H21FN4O — CID 139011595

IUPAC4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide
SMILESCCc1nc(-c2ccc(C(=O)NC3CC(c4ccccc4F)C3)cc2)n[nH]1
InChIInChI=1S/C21H21FN4O/c1-2-19-24-20(26-25-19)13-7-9-14(10-8-13)21(27)23-16-11-15(12-16)17-5-3-4-6-18(17)22/h3-10,15-16H,2,11-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPNEBJYCSDFWHBI-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.85
Rot. Bonds5

About 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide

4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide (PubChem CID 139011595) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide.

Molecular Properties

Compound Name4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide
PubChem CID139011595
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide
SMILESCCc1nc(-c2ccc(C(=O)NC3CC(c4ccccc4F)C3)cc2)n[nH]1
InChIInChI=1S/C21H21FN4O/c1-2-19-24-20(26-25-19)13-7-9-14(10-8-13)21(27)23-16-11-15(12-16)17-5-3-4-6-18(17)22/h3-10,15-16H,2,11-12H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPNEBJYCSDFWHBI-UHFFFAOYSA-N
XLogP3.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide?
The IUPAC name of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide (CID 139011595) is 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide.
What is the SMILES notation for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide?
The canonical SMILES for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide is CCc1nc(-c2ccc(C(=O)NC3CC(c4ccccc4F)C3)cc2)n[nH]1.
What is the InChIKey of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide?
The InChIKey is PNEBJYCSDFWHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-2-19-24-20(26-25-19)13-7-9-14(10-8-13)21(27)23-16-11-15(12-16)17-5-3-4-6-18(17)22/h3-10,15-16H,2,11-12H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide?
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide has a molecular weight of 364.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[3-(2-fluorophenyl)cyclobutyl]benzamide is sourced from PubChem (CID 139011595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).