N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24BrN5O2S — CID 19637021

IUPACN-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C21H24BrN5O2S/c1-5-27-20(15(4)29-17-8-6-13(2)14(3)10-17)25-26-21(27)30-12-19(28)24-18-9-7-16(22)11-23-18/h6-11,15H,5,12H2,1-4H3,(H,23,24,28)
InChIKeyUWDFZHSIRXJWCZ-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.94
Rot. Bonds8

About N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19637021) has the molecular formula C21H24BrN5O2S and a molecular weight of 490.43 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19637021
Molecular FormulaC21H24BrN5O2S
Molecular Weight490.43 g/mol
Exact Mass489.08
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C21H24BrN5O2S/c1-5-27-20(15(4)29-17-8-6-13(2)14(3)10-17)25-26-21(27)30-12-19(28)24-18-9-7-16(22)11-23-18/h6-11,15H,5,12H2,1-4H3,(H,23,24,28)
InChIKeyUWDFZHSIRXJWCZ-UHFFFAOYSA-N
XLogP4.94
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19636973
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 19637927
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17269542
N-(5-chloro-2-pyridinyl)-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306256
N-(5-bromo-2-pyridinyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640409
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19636995
N-(3-chloro-2-methylphenyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17263260
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192020
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637996
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 17306164
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43870061
dimethyl 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 19638012

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19637021) is N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1C(C)Oc1ccc(C)c(C)c1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UWDFZHSIRXJWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2S/c1-5-27-20(15(4)29-17-8-6-13(2)14(3)10-17)25-26-21(27)30-12-19(28)24-18-9-7-16(22)11-23-18/h6-11,15H,5,12H2,1-4H3,(H,23,24,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 490.43 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19637021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).