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

C7H15N5O — CID 137003773

IUPAC3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(C)CCN(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H15N5O/c1-11(2)4-5-12(3)6-8-7(13)10-9-6/h4-5H2,1-3H3,(H2,8,9,10,13)
InChIKeyKNIJEQYGTGGVKY-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.90
Rot. Bonds4

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

3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137003773) has the molecular formula C7H15N5O and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137003773
Molecular FormulaC7H15N5O
Molecular Weight185.23 g/mol
Exact Mass185.13
IUPAC Name3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(C)CCN(C)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H15N5O/c1-11(2)4-5-12(3)6-8-7(13)10-9-6/h4-5H2,1-3H3,(H2,8,9,10,13)
InChIKeyKNIJEQYGTGGVKY-UHFFFAOYSA-N
XLogP-0.90
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one (CID 137003773) is 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one is CN(C)CCN(C)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KNIJEQYGTGGVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5O/c1-11(2)4-5-12(3)6-8-7(13)10-9-6/h4-5H2,1-3H3,(H2,8,9,10,13).
What are the key properties of 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 185.23 g/mol, XLogP of -0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-methylamino]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137003773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).