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

C25H21FN4O3 — CID 135955918

IUPAC3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5cccc(F)c5)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H21FN4O3/c1-29-10-9-16-12-19(7-8-21(16)29)30-24(27-28-25(30)33)20-13-17(22(31)14-23(20)32)6-5-15-3-2-4-18(26)11-15/h2-4,7-14,31-32H,5-6H2,1H3,(H,28,33)
InChIKeyFCLPHKYGCXZMQJ-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.05
Rot. Bonds5

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

3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 135955918) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID135955918
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5cccc(F)c5)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C25H21FN4O3/c1-29-10-9-16-12-19(7-8-21(16)29)30-24(27-28-25(30)33)20-13-17(22(31)14-23(20)32)6-5-15-3-2-4-18(26)11-15/h2-4,7-14,31-32H,5-6H2,1H3,(H,28,33)
InChIKeyFCLPHKYGCXZMQJ-UHFFFAOYSA-N
XLogP4.05
TPSA96.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ganetespib
CID 135564985
Sta-1474
CID 135565962
tert-butyl N-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]-3-oxopropyl]carbamate
CID 135971819
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(3-methoxypropanoyl)indol-5-yl]-1H-1,2,4-triazol-5-one
CID 135971820
[3-(2,4-Dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-phenylpropanoate
CID 135971833
[3-(2,4-Dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135971850
[3-(2,4-Dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-1-yl]methyl 2-amino-3-methylbutanoate
CID 135971860
4-(1-acetylindol-5-yl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 135971867
N-(5-(2,4-dihydroxy-5-isopropylphenyl)-4-(1-methyl-1H-indol-5-yl)-4H-1,2,4-triazol-3-yl)acetamide
CID 135971874
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-phenylacetamide
CID 135971803
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 135971827
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]butanamide
CID 135971831

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (CID 135955918) is 3-[5-[2-(3-fluorophenyl)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-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is Cn1ccc2cc(-n3c(-c4cc(CCc5cccc(F)c5)c(O)cc4O)n[nH]c3=O)ccc21.
What is the InChIKey of 3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is FCLPHKYGCXZMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-29-10-9-16-12-19(7-8-21(16)29)30-24(27-28-25(30)33)20-13-17(22(31)14-23(20)32)6-5-15-3-2-4-18(26)11-15/h2-4,7-14,31-32H,5-6H2,1H3,(H,28,33).
What are the key properties of 3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 444.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135955918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).