2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

C19H25BrN4O2S — CID 19638046

IUPAC2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C19H25BrN4O2S/c1-3-24-18(13(2)26-16-10-8-14(20)9-11-16)22-23-19(24)27-12-17(25)21-15-6-4-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3,(H,21,25)
InChIKeyJOLXVZIIYIKPSK-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.35
Rot. Bonds8

About 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 19638046) has the molecular formula C19H25BrN4O2S and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID19638046
Molecular FormulaC19H25BrN4O2S
Molecular Weight453.41 g/mol
Exact Mass452.09
IUPAC Name2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCCn1c(SCC(=O)NC2CCCC2)nnc1C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C19H25BrN4O2S/c1-3-24-18(13(2)26-16-10-8-14(20)9-11-16)22-23-19(24)27-12-17(25)21-15-6-4-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3,(H,21,25)
InChIKeyJOLXVZIIYIKPSK-UHFFFAOYSA-N
XLogP4.35
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide with MolForge

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Related Compounds

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 17306838
N-cyclopropyl-2-[[4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636323
N-cycloheptyl-2-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19635967
2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 19635295
2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 126350334
N-cyclopentyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640639
N-cycloheptyl-2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638375
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 19639699
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637996
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17269542
N-cycloheptyl-2-[[5-[(1R)-1-phenoxyethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525050
N-cycloheptyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640473

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 19638046) is 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is CCn1c(SCC(=O)NC2CCCC2)nnc1C(C)Oc1ccc(Br)cc1.
What is the InChIKey of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is JOLXVZIIYIKPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2S/c1-3-24-18(13(2)26-16-10-8-14(20)9-11-16)22-23-19(24)27-12-17(25)21-15-6-4-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3,(H,21,25).
What are the key properties of 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 453.41 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 19638046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).