3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one

C27H25F2N3O4 — CID 135955885

IUPAC3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
SMILESCOC1Cc2ccc(-n3c(-c4cc(C(C)Cc5c(F)cccc5F)c(O)cc4O)n[nH]c3=O)cc2C1
InChIInChI=1S/C27H25F2N3O4/c1-14(8-20-22(28)4-3-5-23(20)29)19-12-21(25(34)13-24(19)33)26-30-31-27(35)32(26)17-7-6-15-10-18(36-2)11-16(15)9-17/h3-7,9,12-14,18,33-34H,8,10-11H2,1-2H3,(H,31,35)
InChIKeyFDULWGXJSQAGPT-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.38
Rot. Bonds6

About 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one

3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 135955885) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID135955885
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one
SMILESCOC1Cc2ccc(-n3c(-c4cc(C(C)Cc5c(F)cccc5F)c(O)cc4O)n[nH]c3=O)cc2C1
InChIInChI=1S/C27H25F2N3O4/c1-14(8-20-22(28)4-3-5-23(20)29)19-12-21(25(34)13-24(19)33)26-30-31-27(35)32(26)17-7-6-15-10-18(36-2)11-16(15)9-17/h3-7,9,12-14,18,33-34H,8,10-11H2,1-2H3,(H,31,35)
InChIKeyFDULWGXJSQAGPT-UHFFFAOYSA-N
XLogP4.38
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one (CID 135955885) is 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one is COC1Cc2ccc(-n3c(-c4cc(C(C)Cc5c(F)cccc5F)c(O)cc4O)n[nH]c3=O)cc2C1.
What is the InChIKey of 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is FDULWGXJSQAGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-14(8-20-22(28)4-3-5-23(20)29)19-12-21(25(34)13-24(19)33)26-30-31-27(35)32(26)17-7-6-15-10-18(36-2)11-16(15)9-17/h3-7,9,12-14,18,33-34H,8,10-11H2,1-2H3,(H,31,35).
What are the key properties of 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one?
3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 493.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2,6-difluorophenyl)propan-2-yl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).