N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide

C16H16FN5O3 — CID 119102561

IUPACN-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide
SMILESCCOc1nccn2c(CNC(=O)c3ccc(OC)c(F)c3)nnc12
InChIInChI=1S/C16H16FN5O3/c1-3-25-16-14-21-20-13(22(14)7-6-18-16)9-19-15(23)10-4-5-12(24-2)11(17)8-10/h4-8H,3,9H2,1-2H3,(H,19,23)
InChIKeyCECDNQSMLOBBQV-UHFFFAOYSA-N
MW345.33 g/mol
LogP1.60
Rot. Bonds6

About N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide

N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide (PubChem CID 119102561) has the molecular formula C16H16FN5O3 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide
PubChem CID119102561
Molecular FormulaC16H16FN5O3
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC NameN-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide
SMILESCCOc1nccn2c(CNC(=O)c3ccc(OC)c(F)c3)nnc12
InChIInChI=1S/C16H16FN5O3/c1-3-25-16-14-21-20-13(22(14)7-6-18-16)9-19-15(23)10-4-5-12(24-2)11(17)8-10/h4-8H,3,9H2,1-2H3,(H,19,23)
InChIKeyCECDNQSMLOBBQV-UHFFFAOYSA-N
XLogP1.60
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide (CID 119102561) is N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide is CCOc1nccn2c(CNC(=O)c3ccc(OC)c(F)c3)nnc12.
What is the InChIKey of N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide?
The InChIKey is CECDNQSMLOBBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O3/c1-3-25-16-14-21-20-13(22(14)7-6-18-16)9-19-15(23)10-4-5-12(24-2)11(17)8-10/h4-8H,3,9H2,1-2H3,(H,19,23).
What are the key properties of N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide?
N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide has a molecular weight of 345.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-ethoxy-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)methyl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 119102561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).