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

C23H27ClN4O2S — CID 3623328

IUPACN-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c(C)c1
InChIInChI=1S/C23H27ClN4O2S/c1-15-13-19(30-4)10-8-17(15)6-5-7-21-26-27-23(28(21)3)31-14-22(29)25-20-11-9-18(24)12-16(20)2/h8-13H,5-7,14H2,1-4H3,(H,25,29)
InChIKeyNTZWYWRAWPIIJC-UHFFFAOYSA-N
MW459.02 g/mol
LogP5.00
Rot. Bonds9

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

N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3623328) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3623328
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c(C)c1
InChIInChI=1S/C23H27ClN4O2S/c1-15-13-19(30-4)10-8-17(15)6-5-7-21-26-27-23(28(21)3)31-14-22(29)25-20-11-9-18(24)12-16(20)2/h8-13H,5-7,14H2,1-4H3,(H,25,29)
InChIKeyNTZWYWRAWPIIJC-UHFFFAOYSA-N
XLogP5.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.02
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4672124
2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5037547
N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4021925
N-(4-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386411
2-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 5027918
N-(3-chloro-4-fluorophenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5126952
N-(2,4-dimethylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17383127
N-(4-chloro-2-methylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3255631
methyl 4-chloro-3-[[2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3295539
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2212676
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4036437
N-(4-bromo-2-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126169755

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3623328) is N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c(C)c1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NTZWYWRAWPIIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-15-13-19(30-4)10-8-17(15)6-5-7-21-26-27-23(28(21)3)31-14-22(29)25-20-11-9-18(24)12-16(20)2/h8-13H,5-7,14H2,1-4H3,(H,25,29).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 459.02 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3623328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).