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

C17H19FN4O2 — CID 75456587

IUPACN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)cc1F
InChIInChI=1S/C17H19FN4O2/c1-24-14-7-4-11(8-13(14)18)17(23)19-9-15-20-21-16(10-2-3-10)22(15)12-5-6-12/h4,7-8,10,12H,2-3,5-6,9H2,1H3,(H,19,23)
InChIKeyADXSTKQBTXOEAT-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.57
Rot. Bonds6

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

N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide (PubChem CID 75456587) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide
PubChem CID75456587
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC NameN-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)cc1F
InChIInChI=1S/C17H19FN4O2/c1-24-14-7-4-11(8-13(14)18)17(23)19-9-15-20-21-16(10-2-3-10)22(15)12-5-6-12/h4,7-8,10,12H,2-3,5-6,9H2,1H3,(H,19,23)
InChIKeyADXSTKQBTXOEAT-UHFFFAOYSA-N
XLogP2.57
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide (CID 75456587) is N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(C3CC3)n2C2CC2)cc1F.
What is the InChIKey of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide?
The InChIKey is ADXSTKQBTXOEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-24-14-7-4-11(8-13(14)18)17(23)19-9-15-20-21-16(10-2-3-10)22(15)12-5-6-12/h4,7-8,10,12H,2-3,5-6,9H2,1H3,(H,19,23).
What are the key properties of N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide?
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide has a molecular weight of 330.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 75456587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).