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

C13H18N4O3 — CID 136689792

IUPAC3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1ccc(C(CO)N(C)Cc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C13H18N4O3/c1-17(7-12-14-13(19)16-15-12)11(8-18)9-3-5-10(20-2)6-4-9/h3-6,11,18H,7-8H2,1-2H3,(H2,14,15,16,19)
InChIKeyIBICABYYIJBZGU-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.27
Rot. Bonds6

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

3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136689792) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136689792
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1ccc(C(CO)N(C)Cc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C13H18N4O3/c1-17(7-12-14-13(19)16-15-12)11(8-18)9-3-5-10(20-2)6-4-9/h3-6,11,18H,7-8H2,1-2H3,(H2,14,15,16,19)
InChIKeyIBICABYYIJBZGU-UHFFFAOYSA-N
XLogP0.27
TPSA94.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1H-quinolin-2-one
CID 111122564
2-(4-methoxyphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]ethanol
CID 111122596
(2R)-2-(4-methoxyphenyl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanol
CID 96540909
4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile
CID 95625791
4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-N-methylbenzamide
CID 95625779
2-[(3-chloro-4-pyridinyl)methyl-methylamino]-2-(4-methoxyphenyl)ethanol
CID 71989008
2-(4-methoxyphenyl)-2-[methyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]ethanol
CID 111122549
2-(4-methoxyphenyl)-2-[methyl-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
CID 111123352
2-[2-(benzenesulfinyl)ethyl-methylamino]-2-(4-methoxyphenyl)ethanol
CID 111122551
2-(4-methoxyphenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]ethanol
CID 111122510
2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]-N-phenylacetamide
CID 111122600
2-(4-methoxyphenyl)-2-[methyl(2-piperidin-1-ylethyl)amino]ethanol
CID 111434925

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136689792) is 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is COc1ccc(C(CO)N(C)Cc2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is IBICABYYIJBZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-17(7-12-14-13(19)16-15-12)11(8-18)9-3-5-10(20-2)6-4-9/h3-6,11,18H,7-8H2,1-2H3,(H2,14,15,16,19).
What are the key properties of 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 278.31 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136689792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).