N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide

C21H21FN4O2 — CID 136521814

IUPACN-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide
SMILESCOCc1ccccc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1
InChIInChI=1S/C21H21FN4O2/c1-28-13-15-4-2-3-5-18(15)21(27)23-17-10-11-19-24-25-20(26(19)12-17)14-6-8-16(22)9-7-14/h2-9,17H,10-13H2,1H3,(H,23,27)
InChIKeyHWCKBKHXSXCMBW-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.98
Rot. Bonds5

About N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide

N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide (PubChem CID 136521814) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide
PubChem CID136521814
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC NameN-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide
SMILESCOCc1ccccc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1
InChIInChI=1S/C21H21FN4O2/c1-28-13-15-4-2-3-5-18(15)21(27)23-17-10-11-19-24-25-20(26(19)12-17)14-6-8-16(22)9-7-14/h2-9,17H,10-13H2,1H3,(H,23,27)
InChIKeyHWCKBKHXSXCMBW-UHFFFAOYSA-N
XLogP2.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide?
The IUPAC name of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide (CID 136521814) is N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide is COCc1ccccc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1.
What is the InChIKey of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide?
The InChIKey is HWCKBKHXSXCMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-28-13-15-4-2-3-5-18(15)21(27)23-17-10-11-19-24-25-20(26(19)12-17)14-6-8-16(22)9-7-14/h2-9,17H,10-13H2,1H3,(H,23,27).
What are the key properties of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide?
N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide has a molecular weight of 380.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(methoxymethyl)benzamide is sourced from PubChem (CID 136521814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).