3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one

C14H10F2N4O2 — CID 143589094

IUPAC3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one
SMILESNc1ccc(-c2n[nH]c(=O)n2-c2cccc(F)c2F)c(O)c1
InChIInChI=1S/C14H10F2N4O2/c15-9-2-1-3-10(12(9)16)20-13(18-19-14(20)22)8-5-4-7(17)6-11(8)21/h1-6,21H,17H2,(H,19,22)
InChIKeyYSJMPZNOKJWSRF-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.79
Rot. Bonds2

About 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one

3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 143589094) has the molecular formula C14H10F2N4O2 and a molecular weight of 304.26 g/mol. Its IUPAC name is 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID143589094
Molecular FormulaC14H10F2N4O2
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one
SMILESNc1ccc(-c2n[nH]c(=O)n2-c2cccc(F)c2F)c(O)c1
InChIInChI=1S/C14H10F2N4O2/c15-9-2-1-3-10(12(9)16)20-13(18-19-14(20)22)8-5-4-7(17)6-11(8)21/h1-6,21H,17H2,(H,19,22)
InChIKeyYSJMPZNOKJWSRF-UHFFFAOYSA-N
XLogP1.79
TPSA96.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135509930
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
3-(5-chloro-2-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 135542527
4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162671612
4-(4-fluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162672364
5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione
CID 863603
4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 1414946
3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 135487465
4-(5-fluoro-2-methylphenyl)-5-(4-hydroxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56722264
3-(2,4-dihydroxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135445971
3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135487316
4-(2,3-difluorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one
CID 136034396

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one (CID 143589094) is 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one is Nc1ccc(-c2n[nH]c(=O)n2-c2cccc(F)c2F)c(O)c1.
What is the InChIKey of 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YSJMPZNOKJWSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4O2/c15-9-2-1-3-10(12(9)16)20-13(18-19-14(20)22)8-5-4-7(17)6-11(8)21/h1-6,21H,17H2,(H,19,22).
What are the key properties of 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one?
3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 304.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-hydroxyphenyl)-4-(2,3-difluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143589094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).