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

C18H21FN4O2 — CID 91781002

IUPACN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CC(c3nnc(CO)n3C3CC3)C2)ccc1F
InChIInChI=1S/C18H21FN4O2/c1-10-6-11(2-5-15(10)19)18(25)20-13-7-12(8-13)17-22-21-16(9-24)23(17)14-3-4-14/h2,5-6,12-14,24H,3-4,7-9H2,1H3,(H,20,25)
InChIKeyCPCLUWKMGUSWFY-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.23
Rot. Bonds5

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

N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide (PubChem CID 91781002) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide
PubChem CID91781002
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC NameN-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)NC2CC(c3nnc(CO)n3C3CC3)C2)ccc1F
InChIInChI=1S/C18H21FN4O2/c1-10-6-11(2-5-15(10)19)18(25)20-13-7-12(8-13)17-22-21-16(9-24)23(17)14-3-4-14/h2,5-6,12-14,24H,3-4,7-9H2,1H3,(H,20,25)
InChIKeyCPCLUWKMGUSWFY-UHFFFAOYSA-N
XLogP2.23
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide (CID 91781002) is N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)NC2CC(c3nnc(CO)n3C3CC3)C2)ccc1F.
What is the InChIKey of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide?
The InChIKey is CPCLUWKMGUSWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-10-6-11(2-5-15(10)19)18(25)20-13-7-12(8-13)17-22-21-16(9-24)23(17)14-3-4-14/h2,5-6,12-14,24H,3-4,7-9H2,1H3,(H,20,25).
What are the key properties of N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide?
N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide has a molecular weight of 344.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-cyclopropyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 91781002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).