3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

C25H20F2N4O3 — CID 135955839

IUPAC3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5c(F)cccc5F)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H20F2N4O3/c1-30-10-9-14-11-16(6-8-21(14)30)31-24(28-29-25(31)34)18-12-15(22(32)13-23(18)33)5-7-17-19(26)3-2-4-20(17)27/h2-4,6,8-13,32-33H,5,7H2,1H3,(H,29,34)
InChIKeyOANQPGFUVNHQBF-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.19
Rot. Bonds5

About 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 135955839) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID135955839
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5c(F)cccc5F)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H20F2N4O3/c1-30-10-9-14-11-16(6-8-21(14)30)31-24(28-29-25(31)34)18-12-15(22(32)13-23(18)33)5-7-17-19(26)3-2-4-20(17)27/h2-4,6,8-13,32-33H,5,7H2,1H3,(H,29,34)
InChIKeyOANQPGFUVNHQBF-UHFFFAOYSA-N
XLogP4.19
TPSA96.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 135564985
CID 135564985
CID 135565962
CID 135565962
CID 135971819
CID 135971819
CID 135971820
CID 135971820
CID 135971833
CID 135971833
CID 135971850
CID 135971850
CID 135971860
CID 135971860
CID 135971867
CID 135971867
CID 135971874
CID 135971874
CID 135971818
CID 135971818
CID 135971827
CID 135971827
CID 135971831
CID 135971831

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (CID 135955839) is 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is Cn1ccc2cc(-n3c(-c4cc(CCc5c(F)cccc5F)c(O)cc4O)n[nH]c3=O)ccc21.
What is the InChIKey of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is OANQPGFUVNHQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-30-10-9-14-11-16(6-8-21(14)30)31-24(28-29-25(31)34)18-12-15(22(32)13-23(18)33)5-7-17-19(26)3-2-4-20(17)27/h2-4,6,8-13,32-33H,5,7H2,1H3,(H,29,34).
What are the key properties of 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 462.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).