3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C9H16N4O2 — CID 136768253

IUPAC3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(Cc1n[nH]c(=O)[nH]1)CC(O)C1CC1
InChIInChI=1S/C9H16N4O2/c1-13(4-7(14)6-2-3-6)5-8-10-9(15)12-11-8/h6-7,14H,2-5H2,1H3,(H2,10,11,12,15)
InChIKeyKPVHAZHEEZWVKR-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.70
Rot. Bonds5

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

3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768253) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768253
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(Cc1n[nH]c(=O)[nH]1)CC(O)C1CC1
InChIInChI=1S/C9H16N4O2/c1-13(4-7(14)6-2-3-6)5-8-10-9(15)12-11-8/h6-7,14H,2-5H2,1H3,(H2,10,11,12,15)
InChIKeyKPVHAZHEEZWVKR-UHFFFAOYSA-N
XLogP-0.70
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768253) is 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CN(Cc1n[nH]c(=O)[nH]1)CC(O)C1CC1.
What is the InChIKey of 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KPVHAZHEEZWVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-13(4-7(14)6-2-3-6)5-8-10-9(15)12-11-8/h6-7,14H,2-5H2,1H3,(H2,10,11,12,15).
What are the key properties of 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 212.25 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-cyclopropyl-2-hydroxyethyl)-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).