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

C20H22ClN5O2S — CID 21166082

IUPACN-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H22ClN5O2S/c1-4-26-18(11-28-16-8-13(2)7-14(3)9-16)24-25-20(26)29-12-19(27)23-17-6-5-15(21)10-22-17/h5-10H,4,11-12H2,1-3H3,(H,22,23,27)
InChIKeyDWQJSTUGZUIDPS-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.27
Rot. Bonds8

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

N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21166082) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID21166082
Molecular FormulaC20H22ClN5O2S
Molecular Weight431.95 g/mol
Exact Mass431.12
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C20H22ClN5O2S/c1-4-26-18(11-28-16-8-13(2)7-14(3)9-16)24-25-20(26)29-12-19(27)23-17-6-5-15(21)10-22-17/h5-10H,4,11-12H2,1-3H3,(H,22,23,27)
InChIKeyDWQJSTUGZUIDPS-UHFFFAOYSA-N
XLogP4.27
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304668
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 17304686
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-(2,4-dichlorophenyl)-2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304468
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303035
N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19730059
2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 21166061
N-(4-chlorophenyl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165687
2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21164717
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 1135025
N-benzyl-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21166069
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1154874

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21166082) is N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(COc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DWQJSTUGZUIDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-4-26-18(11-28-16-8-13(2)7-14(3)9-16)24-25-20(26)29-12-19(27)23-17-6-5-15(21)10-22-17/h5-10H,4,11-12H2,1-3H3,(H,22,23,27).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.95 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21166082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).