[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone

C21H29N5O2 — CID 120823399

IUPAC[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCC(C)OCc1ccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-15(2)28-14-16-3-5-18(6-4-16)21(27)25-10-7-17(8-11-25)20-24-23-19-13-22-9-12-26(19)20/h3-6,15,17,22H,7-14H2,1-2H3
InChIKeyMLNKKQQHTSMEEE-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.33
Rot. Bonds5

About [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone

[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone (PubChem CID 120823399) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
PubChem CID120823399
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
SMILESCC(C)OCc1ccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-15(2)28-14-16-3-5-18(6-4-16)21(27)25-10-7-17(8-11-25)20-24-23-19-13-22-9-12-26(19)20/h3-6,15,17,22H,7-14H2,1-2H3
InChIKeyMLNKKQQHTSMEEE-UHFFFAOYSA-N
XLogP2.33
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone (CID 120823399) is [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone is CC(C)OCc1ccc(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)cc1.
What is the InChIKey of [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is MLNKKQQHTSMEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-15(2)28-14-16-3-5-18(6-4-16)21(27)25-10-7-17(8-11-25)20-24-23-19-13-22-9-12-26(19)20/h3-6,15,17,22H,7-14H2,1-2H3.
What are the key properties of [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone?
[4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 383.50 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-yloxymethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 120823399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).