1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol

C18H32N4O2 — CID 78896306

IUPAC1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
SMILESCC(C)OCC(O)CN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H32N4O2/c1-14(2)24-13-16(23)12-21-9-6-7-15(11-21)18-20-19-17-8-4-3-5-10-22(17)18/h14-16,23H,3-13H2,1-2H3
InChIKeyYTHGZNJKEFZZME-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.97
Rot. Bonds6

About 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol

1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol (PubChem CID 78896306) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
PubChem CID78896306
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Name1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol
SMILESCC(C)OCC(O)CN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H32N4O2/c1-14(2)24-13-16(23)12-21-9-6-7-15(11-21)18-20-19-17-8-4-3-5-10-22(17)18/h14-16,23H,3-13H2,1-2H3
InChIKeyYTHGZNJKEFZZME-UHFFFAOYSA-N
XLogP1.97
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol (CID 78896306) is 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol is CC(C)OCC(O)CN1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol?
The InChIKey is YTHGZNJKEFZZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-14(2)24-13-16(23)12-21-9-6-7-15(11-21)18-20-19-17-8-4-3-5-10-22(17)18/h14-16,23H,3-13H2,1-2H3.
What are the key properties of 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol?
1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol has a molecular weight of 336.48 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxy-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 78896306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).