1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one

C8H17N3O3 — CID 11971069

IUPAC1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one
SMILESCCCN1CN(CO)C(=O)N(CO)C1
InChIInChI=1S/C8H17N3O3/c1-2-3-9-4-10(6-12)8(14)11(5-9)7-13/h12-13H,2-7H2,1H3
InChIKeyOKTQWTOTDZMNHS-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.75
Rot. Bonds4

About 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one

1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one (PubChem CID 11971069) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one
PubChem CID11971069
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one
SMILESCCCN1CN(CO)C(=O)N(CO)C1
InChIInChI=1S/C8H17N3O3/c1-2-3-9-4-10(6-12)8(14)11(5-9)7-13/h12-13H,2-7H2,1H3
InChIKeyOKTQWTOTDZMNHS-UHFFFAOYSA-N
XLogP-0.75
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,5-Triazin-2(1H)-one, 5-ethyltetrahydro-1,3-bis(hydroxymethyl)-
CID 67261
2(1H)-Pyrimidinone, tetrahydro-1,3-bis(hydroxymethyl)-
CID 76756
1,3,5-tripropyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
CID 77630
1,3,5-Triazin-2(1H)-one, 5-butyltetrahydro-1,3-bis(hydroxymethyl)-
CID 85379
5-Ethyl-1,3-bis(methoxymethyl)-1,3,5-triazinan-2-one
CID 20589004
1,3,5-Tripropyl-1,3,5-triazinane-2,4-dione
CID 21574859
1,3-Dimethyl-5-propyl-1,3,5-triazinan-2-one
CID 11788545
5-Butyl-1,3-dimethyl-1,3,5-triazinan-2-one
CID 15395304
1-(Hydroxymethyl)-3-methyl-1,3-diazinan-2-one
CID 20648430
1-Ethyl-3-ethyl-6-hydroxy-5-methanidyl-1,3,5-triazinane-2,4-dione;rutherfordium;yttrium
CID 59890949
5-Butyl-1,1-bis(hydroxymethyl)-1,3,5-triazinan-1-ium-2-one
CID 69402270
N-ethyl-N-(hydroxymethyl)piperidine-1-carboxamide
CID 69463277

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one?
The IUPAC name of 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one (CID 11971069) is 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one.
What is the SMILES notation for 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one?
The canonical SMILES for 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one is CCCN1CN(CO)C(=O)N(CO)C1.
What is the InChIKey of 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one?
The InChIKey is OKTQWTOTDZMNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-2-3-9-4-10(6-12)8(14)11(5-9)7-13/h12-13H,2-7H2,1H3.
What are the key properties of 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one?
1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one has a molecular weight of 203.24 g/mol, XLogP of -0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxymethyl)-5-propyl-1,3,5-triazinan-2-one is sourced from PubChem (CID 11971069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).