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

C17H18N4O3 — CID 177383252

IUPAC3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C(O)CNc2cccc(OCc3ccccc3)c2)[nH]1
InChIInChI=1S/C17H18N4O3/c22-15(16-19-17(23)21-20-16)10-18-13-7-4-8-14(9-13)24-11-12-5-2-1-3-6-12/h1-9,15,18,22H,10-11H2,(H2,19,20,21,23)
InChIKeyDGBSFFCYCZCLMN-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.82
Rot. Bonds7

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

3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 177383252) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID177383252
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C(O)CNc2cccc(OCc3ccccc3)c2)[nH]1
InChIInChI=1S/C17H18N4O3/c22-15(16-19-17(23)21-20-16)10-18-13-7-4-8-14(9-13)24-11-12-5-2-1-3-6-12/h1-9,15,18,22H,10-11H2,(H2,19,20,21,23)
InChIKeyDGBSFFCYCZCLMN-UHFFFAOYSA-N
XLogP1.82
TPSA103.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175515918
N-benzyl-3-phenylmethoxyaniline
CID 54801332
1-chloro-3-[3-[(4-fluorophenyl)methoxy]anilino]propan-2-ol
CID 168639837
N-[2-(4-methoxyphenoxy)propyl]-3-phenylmethoxyaniline
CID 54801327
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
(1S)-1-(4-fluorophenyl)-2-[(3-phenylmethoxyphenyl)methylamino]ethanol
CID 124700879
(3-phenylmethoxyphenyl)sulfamic acid
CID 10193116
1-phenyl-2-[(3-phenylmethoxyphenyl)methylamino]ethanol
CID 4720510
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
N-ethyl-2-(3-phenylmethoxyanilino)acetamide
CID 54826259

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 177383252) is 3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(C(O)CNc2cccc(OCc3ccccc3)c2)[nH]1.
What is the InChIKey of 3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is DGBSFFCYCZCLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-15(16-19-17(23)21-20-16)10-18-13-7-4-8-14(9-13)24-11-12-5-2-1-3-6-12/h1-9,15,18,22H,10-11H2,(H2,19,20,21,23).
What are the key properties of 3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 326.36 g/mol, XLogP of 1.82, 7 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-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 177383252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).