4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one

C15H14N4O2 — CID 15850102

IUPAC4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(COc2ccccc2)n1Nc1ccccc1
InChIInChI=1S/C15H14N4O2/c20-15-17-16-14(11-21-13-9-5-2-6-10-13)19(15)18-12-7-3-1-4-8-12/h1-10,18H,11H2,(H,17,20)
InChIKeyFFHFWPIHXHMULP-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.03
Rot. Bonds5

About 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one

4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 15850102) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID15850102
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(COc2ccccc2)n1Nc1ccccc1
InChIInChI=1S/C15H14N4O2/c20-15-17-16-14(11-21-13-9-5-2-6-10-13)19(15)18-12-7-3-1-4-8-12/h1-10,18H,11H2,(H,17,20)
InChIKeyFFHFWPIHXHMULP-UHFFFAOYSA-N
XLogP2.03
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methylamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 175595539
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
4-tert-butyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 115390611
4-anilino-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402338
3,5-bis(phenoxymethyl)-1,2,4-triazol-4-amine
CID 626571
2-anilino-N-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]acetamide
CID 172639985
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371
4-(3-methylbutyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 3298745
3-(phenoxymethyl)-1H-cinnolin-4-one
CID 15195548
7-chloro-4-(phenoxymethyl)-2H-phthalazin-1-one
CID 15358733
3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
CID 143505069

Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one (CID 15850102) is 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(COc2ccccc2)n1Nc1ccccc1.
What is the InChIKey of 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is FFHFWPIHXHMULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-15-17-16-14(11-21-13-9-5-2-6-10-13)19(15)18-12-7-3-1-4-8-12/h1-10,18H,11H2,(H,17,20).
What are the key properties of 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one?
4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 282.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-(phenoxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 15850102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).