(4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone

C24H27N3O5S — CID 135923906

IUPAC(4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone
SMILESCOc1cc(C(=O)n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1OC1CCCC1
InChIInChI=1S/C24H27N3O5S/c1-13(2)16-11-17(19(29)12-18(16)28)22-25-26-24(33)27(22)23(30)14-8-9-20(21(10-14)31-3)32-15-6-4-5-7-15/h8-13,15,28-29H,4-7H2,1-3H3,(H,26,33)
InChIKeyQNEMAJASYHNNMT-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.16
Rot. Bonds6

About (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone

(4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone (PubChem CID 135923906) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone.

Molecular Properties

Compound Name(4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone
PubChem CID135923906
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name(4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone
SMILESCOc1cc(C(=O)n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1OC1CCCC1
InChIInChI=1S/C24H27N3O5S/c1-13(2)16-11-17(19(29)12-18(16)28)22-25-26-24(33)27(22)23(30)14-8-9-20(21(10-14)31-3)32-15-6-4-5-7-15/h8-13,15,28-29H,4-7H2,1-3H3,(H,26,33)
InChIKeyQNEMAJASYHNNMT-UHFFFAOYSA-N
XLogP5.16
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713
4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 140521358
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
[2-(aminomethyl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone;hydrochloride
CID 119467821
(3S,4S)-1-(4-cyclopentyloxy-3-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953526
(4-cyclopentyloxy-3-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572061
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 52652087
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(methoxymethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 135923962
[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-(4-cyclopentyloxy-3-methoxyphenyl)methanone
CID 124686970
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
(4-cyclopentyloxy-3-methoxyphenyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 112835119
(4-cyclopentyloxy-3-methoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55979698

Frequently Asked Questions

What is the IUPAC name of (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone?
The IUPAC name of (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone (CID 135923906) is (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone.
What is the SMILES notation for (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone?
The canonical SMILES for (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone is COc1cc(C(=O)n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=S)ccc1OC1CCCC1.
What is the InChIKey of (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone?
The InChIKey is QNEMAJASYHNNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-13(2)16-11-17(19(29)12-18(16)28)22-25-26-24(33)27(22)23(30)14-8-9-20(21(10-14)31-3)32-15-6-4-5-7-15/h8-13,15,28-29H,4-7H2,1-3H3,(H,26,33).
What are the key properties of (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone?
(4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone has a molecular weight of 469.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopentyloxy-3-methoxyphenyl)-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methanone is sourced from PubChem (CID 135923906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).