N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide

C22H25ClN4O3S — CID 2304297

IUPACN-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
InChIInChI=1S/C22H25ClN4O3S/c1-4-27-20(14-21(28)24-16-6-5-15(2)19(23)13-16)25-26-22(27)31-12-11-30-18-9-7-17(29-3)8-10-18/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,28)
InChIKeyUEAMWLABGJQMPR-UHFFFAOYSA-N
MW460.99 g/mol
LogP4.62
Rot. Bonds10

About N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide

N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 2304297) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID2304297
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
InChIInChI=1S/C22H25ClN4O3S/c1-4-27-20(14-21(28)24-16-6-5-15(2)19(23)13-16)25-26-22(27)31-12-11-30-18-9-7-17(29-3)8-10-18/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,28)
InChIKeyUEAMWLABGJQMPR-UHFFFAOYSA-N
XLogP4.62
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide (CID 2304297) is N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide is CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is UEAMWLABGJQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-4-27-20(14-21(28)24-16-6-5-15(2)19(23)13-16)25-26-22(27)31-12-11-30-18-9-7-17(29-3)8-10-18/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 460.99 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[4-ethyl-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 2304297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).