2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H27N3O3S — CID 35399780

IUPAC2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCOc1ccc(-c2nnc(SCC(=O)O)n2C2CCCCC2)cc1
InChIInChI=1S/C20H27N3O3S/c1-2-3-13-26-17-11-9-15(10-12-17)19-21-22-20(27-14-18(24)25)23(19)16-7-5-4-6-8-16/h9-12,16H,2-8,13-14H2,1H3,(H,24,25)
InChIKeyRZDMXXJVYVWLGC-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.81
Rot. Bonds9

About 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 35399780) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID35399780
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCCOc1ccc(-c2nnc(SCC(=O)O)n2C2CCCCC2)cc1
InChIInChI=1S/C20H27N3O3S/c1-2-3-13-26-17-11-9-15(10-12-17)19-21-22-20(27-14-18(24)25)23(19)16-7-5-4-6-8-16/h9-12,16H,2-8,13-14H2,1H3,(H,24,25)
InChIKeyRZDMXXJVYVWLGC-UHFFFAOYSA-N
XLogP4.81
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3290475
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 52891662
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920
tert-butyl 2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7546044
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 37140967
2-[[4-[(Z)-(4-butoxyphenyl)methylideneamino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240329
2-[(4-cyclooctyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074587
2-[[4-cyclopropyl-5-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392259
N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51653413

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 35399780) is 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCCOc1ccc(-c2nnc(SCC(=O)O)n2C2CCCCC2)cc1.
What is the InChIKey of 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RZDMXXJVYVWLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-2-3-13-26-17-11-9-15(10-12-17)19-21-22-20(27-14-18(24)25)23(19)16-7-5-4-6-8-16/h9-12,16H,2-8,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 389.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 35399780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).