N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide

C17H19FN4O — CID 75509318

IUPACN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)c(F)c1
InChIInChI=1S/C17H19FN4O/c1-10-2-7-13(14(18)8-10)17(23)19-9-15-20-21-16(11-3-4-11)22(15)12-5-6-12/h2,7-8,11-12H,3-6,9H2,1H3,(H,19,23)
InChIKeyMMEASTGWMHNTHI-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.87
Rot. Bonds5

About N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide

N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide (PubChem CID 75509318) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide
PubChem CID75509318
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC NameN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)c(F)c1
InChIInChI=1S/C17H19FN4O/c1-10-2-7-13(14(18)8-10)17(23)19-9-15-20-21-16(11-3-4-11)22(15)12-5-6-12/h2,7-8,11-12H,3-6,9H2,1H3,(H,19,23)
InChIKeyMMEASTGWMHNTHI-UHFFFAOYSA-N
XLogP2.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide?
The IUPAC name of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide (CID 75509318) is N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)c(F)c1.
What is the InChIKey of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide?
The InChIKey is MMEASTGWMHNTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-10-2-7-13(14(18)8-10)17(23)19-9-15-20-21-16(11-3-4-11)22(15)12-5-6-12/h2,7-8,11-12H,3-6,9H2,1H3,(H,19,23).
What are the key properties of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide?
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide has a molecular weight of 314.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 75509318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).