3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one

C7H14N4O2 — CID 175515865

IUPAC3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(C)CC(O)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H14N4O2/c1-11(2)4-5(12)3-6-8-7(13)10-9-6/h5,12H,3-4H2,1-2H3,(H2,8,9,10,13)
InChIKeyNBEUXINCNHJOMW-UHFFFAOYSA-N
MW186.21 g/mol
LogP-1.44
Rot. Bonds4

About 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175515865) has the molecular formula C7H14N4O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175515865
Molecular FormulaC7H14N4O2
Molecular Weight186.21 g/mol
Exact Mass186.11
IUPAC Name3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(C)CC(O)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H14N4O2/c1-11(2)4-5(12)3-6-8-7(13)10-9-6/h5,12H,3-4H2,1-2H3,(H2,8,9,10,13)
InChIKeyNBEUXINCNHJOMW-UHFFFAOYSA-N
XLogP-1.44
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175515865) is 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one is CN(C)CC(O)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NBEUXINCNHJOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2/c1-11(2)4-5(12)3-6-8-7(13)10-9-6/h5,12H,3-4H2,1-2H3,(H2,8,9,10,13).
What are the key properties of 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 186.21 g/mol, XLogP of -1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-2-hydroxypropyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175515865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).