3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H16N4O3 — CID 175515918

IUPAC3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOc1cccc(NCC(O)c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C12H16N4O3/c1-2-19-9-5-3-4-8(6-9)13-7-10(17)11-14-12(18)16-15-11/h3-6,10,13,17H,2,7H2,1H3,(H2,14,15,16,18)
InChIKeyLRTOUSAKIHZZAK-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.64
Rot. Bonds6

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

3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 175515918) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID175515918
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOc1cccc(NCC(O)c2n[nH]c(=O)[nH]2)c1
InChIInChI=1S/C12H16N4O3/c1-2-19-9-5-3-4-8(6-9)13-7-10(17)11-14-12(18)16-15-11/h3-6,10,13,17H,2,7H2,1H3,(H2,14,15,16,18)
InChIKeyLRTOUSAKIHZZAK-UHFFFAOYSA-N
XLogP0.64
TPSA103.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-hydroxy-2-(3-phenylmethoxyanilino)ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 177383252
1-chloro-3-(3-ethoxyanilino)propan-2-ol
CID 168636629
3-ethoxy-N-propylaniline
CID 54800867
N'-(3-ethoxyphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441924
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethoxyaniline
CID 54865539
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158
3-ethoxy-N-(pyridin-4-ylmethyl)aniline
CID 54864999
3-ethoxy-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106723469
N-tert-butyl-3-ethoxyaniline
CID 58745523
2-(tert-butylamino)-1-(3-ethoxyphenyl)ethanol
CID 62772976
3-ethoxy-N-[2-(3-methylphenoxy)propyl]aniline
CID 46736308
N'-(3-ethoxyphenyl)-N-methylethane-1,2-diamine
CID 54808363

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 175515918) is 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one is CCOc1cccc(NCC(O)c2n[nH]c(=O)[nH]2)c1.
What is the InChIKey of 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is LRTOUSAKIHZZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-19-9-5-3-4-8(6-9)13-7-10(17)11-14-12(18)16-15-11/h3-6,10,13,17H,2,7H2,1H3,(H2,14,15,16,18).
What are the key properties of 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 264.28 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxyanilino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 175515918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).