1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol

C12H27N3O3 — CID 21116709

IUPAC1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol
SMILESCC(O)CC1CN(CC(C)O)NN(CC(C)O)C1
InChIInChI=1S/C12H27N3O3/c1-9(16)4-12-7-14(5-10(2)17)13-15(8-12)6-11(3)18/h9-13,16-18H,4-8H2,1-3H3
InChIKeyIBDUEHWIRHTPEI-UHFFFAOYSA-N
MW261.37 g/mol
LogP-0.83
Rot. Bonds6

About 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol

1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol (PubChem CID 21116709) has the molecular formula C12H27N3O3 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol
PubChem CID21116709
Molecular FormulaC12H27N3O3
Molecular Weight261.37 g/mol
Exact Mass261.21
IUPAC Name1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol
SMILESCC(O)CC1CN(CC(C)O)NN(CC(C)O)C1
InChIInChI=1S/C12H27N3O3/c1-9(16)4-12-7-14(5-10(2)17)13-15(8-12)6-11(3)18/h9-13,16-18H,4-8H2,1-3H3
InChIKeyIBDUEHWIRHTPEI-UHFFFAOYSA-N
XLogP-0.83
TPSA79.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol?
The IUPAC name of 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol (CID 21116709) is 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol.
What is the SMILES notation for 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol?
The canonical SMILES for 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol is CC(O)CC1CN(CC(C)O)NN(CC(C)O)C1.
What is the InChIKey of 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol?
The InChIKey is IBDUEHWIRHTPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3/c1-9(16)4-12-7-14(5-10(2)17)13-15(8-12)6-11(3)18/h9-13,16-18H,4-8H2,1-3H3.
What are the key properties of 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol?
1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol has a molecular weight of 261.37 g/mol, XLogP of -0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(2-hydroxypropyl)triazinan-5-yl]propan-2-ol is sourced from PubChem (CID 21116709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).