3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H16N4O2 — CID 175516372

IUPAC3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccccc1NCC(O)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H16N4O2/c1-8-4-2-3-5-10(8)13-7-9(17)6-11-14-12(18)16-15-11/h2-5,9,13,17H,6-7H2,1H3,(H2,14,15,16,18)
InChIKeyNPMCZAGQBAVSLT-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.42
Rot. Bonds5

About 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175516372) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175516372
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccccc1NCC(O)Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H16N4O2/c1-8-4-2-3-5-10(8)13-7-9(17)6-11-14-12(18)16-15-11/h2-5,9,13,17H,6-7H2,1H3,(H2,14,15,16,18)
InChIKeyNPMCZAGQBAVSLT-UHFFFAOYSA-N
XLogP0.42
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175516372) is 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccccc1NCC(O)Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NPMCZAGQBAVSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-4-2-3-5-10(8)13-7-9(17)6-11-14-12(18)16-15-11/h2-5,9,13,17H,6-7H2,1H3,(H2,14,15,16,18).
What are the key properties of 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 248.29 g/mol, XLogP of 0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175516372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).