3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H14N4O3 — CID 175516362

IUPAC3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cccc(NCC(O)c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C11H14N4O3/c1-18-8-4-2-3-7(5-8)12-6-9(16)10-13-11(17)15-14-10/h2-5,9,12,16H,6H2,1H3,(H2,13,14,15,17)
InChIKeyNLEGWNGJCKURNI-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.25
Rot. Bonds5

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

3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175516362) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175516362
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cccc(NCC(O)c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C11H14N4O3/c1-18-8-4-2-3-7(5-8)12-6-9(16)10-13-11(17)15-14-10/h2-5,9,12,16H,6H2,1H3,(H2,13,14,15,17)
InChIKeyNLEGWNGJCKURNI-UHFFFAOYSA-N
XLogP0.25
TPSA103.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175516362) is 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one is COc1cccc(NCC(O)c2n[nH]c(=O)[nH]2)c1.
What is the InChIKey of 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is NLEGWNGJCKURNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-18-8-4-2-3-7(5-8)12-6-9(16)10-13-11(17)15-14-10/h2-5,9,12,16H,6H2,1H3,(H2,13,14,15,17).
What are the key properties of 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 250.26 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-(3-methoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175516362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).