1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol

C20H28N4O2 — CID 128974487

IUPAC1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol
SMILESCOc1ccc(C(C)(O)C2CCCN2Cc2nnc3n2CCCC3)cc1
InChIInChI=1S/C20H28N4O2/c1-20(25,15-8-10-16(26-2)11-9-15)17-6-5-12-23(17)14-19-22-21-18-7-3-4-13-24(18)19/h8-11,17,25H,3-7,12-14H2,1-2H3
InChIKeyHDZQGLDJCHASHM-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.50
Rot. Bonds5

About 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol

1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol (PubChem CID 128974487) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol
PubChem CID128974487
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol
SMILESCOc1ccc(C(C)(O)C2CCCN2Cc2nnc3n2CCCC3)cc1
InChIInChI=1S/C20H28N4O2/c1-20(25,15-8-10-16(26-2)11-9-15)17-6-5-12-23(17)14-19-22-21-18-7-3-4-13-24(18)19/h8-11,17,25H,3-7,12-14H2,1-2H3
InChIKeyHDZQGLDJCHASHM-UHFFFAOYSA-N
XLogP2.50
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol?
The IUPAC name of 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol (CID 128974487) is 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol?
The canonical SMILES for 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol is COc1ccc(C(C)(O)C2CCCN2Cc2nnc3n2CCCC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol?
The InChIKey is HDZQGLDJCHASHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-20(25,15-8-10-16(26-2)11-9-15)17-6-5-12-23(17)14-19-22-21-18-7-3-4-13-24(18)19/h8-11,17,25H,3-7,12-14H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol?
1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol has a molecular weight of 356.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 128974487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).