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

C21H21FN4O2 — CID 136521812

IUPACN-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC2CCc3nnc(-c4ccc(F)cc4)n3C2)cc1
InChIInChI=1S/C21H21FN4O2/c1-28-18-9-2-14(3-10-18)12-20(27)23-17-8-11-19-24-25-21(26(19)13-17)15-4-6-16(22)7-5-15/h2-7,9-10,17H,8,11-13H2,1H3,(H,23,27)
InChIKeyQSVBLURWGZJNOM-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.77
Rot. Bonds5

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

N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide (PubChem CID 136521812) 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-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide
PubChem CID136521812
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-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC2CCc3nnc(-c4ccc(F)cc4)n3C2)cc1
InChIInChI=1S/C21H21FN4O2/c1-28-18-9-2-14(3-10-18)12-20(27)23-17-8-11-19-24-25-21(26(19)13-17)15-4-6-16(22)7-5-15/h2-7,9-10,17H,8,11-13H2,1H3,(H,23,27)
InChIKeyQSVBLURWGZJNOM-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide (CID 136521812) is N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide.
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-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NC2CCc3nnc(-c4ccc(F)cc4)n3C2)cc1.
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-(4-methoxyphenyl)acetamide?
The InChIKey is QSVBLURWGZJNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-28-18-9-2-14(3-10-18)12-20(27)23-17-8-11-19-24-25-21(26(19)13-17)15-4-6-16(22)7-5-15/h2-7,9-10,17H,8,11-13H2,1H3,(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-(4-methoxyphenyl)acetamide?
N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 380.42 g/mol, XLogP of 2.77, 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-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 136521812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).