N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H27ClN4O2S — CID 4036437

IUPACN-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C23H27ClN4O2S/c1-4-28-21(7-5-6-17-9-12-19(30-3)13-10-17)26-27-23(28)31-15-22(29)25-20-14-18(24)11-8-16(20)2/h8-14H,4-7,15H2,1-3H3,(H,25,29)
InChIKeyOHWPJLLSKJTGDL-UHFFFAOYSA-N
MW459.02 g/mol
LogP5.17
Rot. Bonds10

About N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4036437) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4036437
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C23H27ClN4O2S/c1-4-28-21(7-5-6-17-9-12-19(30-3)13-10-17)26-27-23(28)31-15-22(29)25-20-14-18(24)11-8-16(20)2/h8-14H,4-7,15H2,1-3H3,(H,25,29)
InChIKeyOHWPJLLSKJTGDL-UHFFFAOYSA-N
XLogP5.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 3933459
2-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 2219997
2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2205368
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126356162
2-[[4-amino-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 34883337
2-[[5-[(4-chlorophenyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17267275
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
N-(2,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3897007
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
CID 5126743
4-chloro-3-[[2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3442016
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17302872
N-(3,4-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4691708

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4036437) is N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OHWPJLLSKJTGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-4-28-21(7-5-6-17-9-12-19(30-3)13-10-17)26-27-23(28)31-15-22(29)25-20-14-18(24)11-8-16(20)2/h8-14H,4-7,15H2,1-3H3,(H,25,29).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.02 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4036437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).