4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

C24H29N3O4 — CID 140521358

IUPAC4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1cc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=O)ccc1OC1CCCC1
InChIInChI=1S/C24H29N3O4/c1-15(2)17-9-10-20(28)19(13-17)23-25-26-24(29)27(23)14-16-8-11-21(22(12-16)30-3)31-18-6-4-5-7-18/h8-13,15,18,28H,4-7,14H2,1-3H3,(H,26,29)
InChIKeyGSIHBVLIUIFGGS-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.45
Rot. Bonds7

About 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one

4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 140521358) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID140521358
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
SMILESCOc1cc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=O)ccc1OC1CCCC1
InChIInChI=1S/C24H29N3O4/c1-15(2)17-9-10-20(28)19(13-17)23-25-26-24(29)27(23)14-16-8-11-21(22(12-16)30-3)31-18-6-4-5-7-18/h8-13,15,18,28H,4-7,14H2,1-3H3,(H,26,29)
InChIKeyGSIHBVLIUIFGGS-UHFFFAOYSA-N
XLogP4.45
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 140521375
ethane;3-(2-hydroxy-5-propan-2-ylphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 143589688
(4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone
CID 135923906
1-(4-cyclopentyloxy-3-methoxyphenyl)ethanol
CID 43503851
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-ylpurine
CID 70030770
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 167010871
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
3-[(3-cyclopentyloxy-4-methylphenyl)methyl]-8-propan-2-yl-7H-purin-6-one
CID 59060278
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
(1R)-1-(4-cyclopentyloxy-3-methoxyphenyl)ethanamine
CID 30119294
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-propan-2-yl-7H-purin-6-imine
CID 135523714
propan-2-yl N-[2-(4-cyclohexadecyloxy-3-methoxyphenyl)ethyl]carbamate
CID 130323714

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one (CID 140521358) is 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is COc1cc(Cn2c(-c3cc(C(C)C)ccc3O)n[nH]c2=O)ccc1OC1CCCC1.
What is the InChIKey of 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is GSIHBVLIUIFGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15(2)17-9-10-20(28)19(13-17)23-25-26-24(29)27(23)14-16-8-11-21(22(12-16)30-3)31-18-6-4-5-7-18/h8-13,15,18,28H,4-7,14H2,1-3H3,(H,26,29).
What are the key properties of 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one?
4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 423.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 140521358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).