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

C6H12N4O2 — CID 175515951

IUPAC3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(C)CC(O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H12N4O2/c1-10(2)3-4(11)5-7-6(12)9-8-5/h4,11H,3H2,1-2H3,(H2,7,8,9,12)
InChIKeyALWXOXIPSUPIFB-UHFFFAOYSA-N
MW172.19 g/mol
LogP-1.31
Rot. Bonds3

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

3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175515951) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175515951
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC Name3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(C)CC(O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H12N4O2/c1-10(2)3-4(11)5-7-6(12)9-8-5/h4,11H,3H2,1-2H3,(H2,7,8,9,12)
InChIKeyALWXOXIPSUPIFB-UHFFFAOYSA-N
XLogP-1.31
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175515951) is 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one is CN(C)CC(O)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ALWXOXIPSUPIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2/c1-10(2)3-4(11)5-7-6(12)9-8-5/h4,11H,3H2,1-2H3,(H2,7,8,9,12).
What are the key properties of 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 172.19 g/mol, XLogP of -1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175515951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).