N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide

C28H29ClN4O3S — CID 3659722

IUPACN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide
SMILESCOc1cccc(CSc2nnc(C(C)NC(=O)COCc3ccccc3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C28H29ClN4O3S/c1-19-12-13-23(29)15-25(19)33-27(20(2)30-26(34)17-36-16-21-8-5-4-6-9-21)31-32-28(33)37-18-22-10-7-11-24(14-22)35-3/h4-15,20H,16-18H2,1-3H3,(H,30,34)
InChIKeyLUXCIGZVFYZSKR-UHFFFAOYSA-N
MW537.09 g/mol
LogP5.92
Rot. Bonds11

About N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide

N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide (PubChem CID 3659722) has the molecular formula C28H29ClN4O3S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide
PubChem CID3659722
Molecular FormulaC28H29ClN4O3S
Molecular Weight537.09 g/mol
Exact Mass536.16
IUPAC NameN-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide
SMILESCOc1cccc(CSc2nnc(C(C)NC(=O)COCc3ccccc3)n2-c2cc(Cl)ccc2C)c1
InChIInChI=1S/C28H29ClN4O3S/c1-19-12-13-23(29)15-25(19)33-27(20(2)30-26(34)17-36-16-21-8-5-4-6-9-21)31-32-28(33)37-18-22-10-7-11-24(14-22)35-3/h4-15,20H,16-18H2,1-3H3,(H,30,34)
InChIKeyLUXCIGZVFYZSKR-UHFFFAOYSA-N
XLogP5.92
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.09
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 42746131
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]tetradecanamide
CID 5037964
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 42753419
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 3299633
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-hexylbenzamide
CID 4603553
1-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(2,4-dimethoxyphenyl)urea
CID 5136951
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-methylbutanamide
CID 42746207
N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxyacetamide
CID 5144445
N-[1-[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-2-methoxybenzamide
CID 42746126
1-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 3585855
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]octanamide
CID 5204859
N-[1-[4-(2,5-dichlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylbutanamide
CID 3353934

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide (CID 3659722) is N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide is COc1cccc(CSc2nnc(C(C)NC(=O)COCc3ccccc3)n2-c2cc(Cl)ccc2C)c1.
What is the InChIKey of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide?
The InChIKey is LUXCIGZVFYZSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S/c1-19-12-13-23(29)15-25(19)33-27(20(2)30-26(34)17-36-16-21-8-5-4-6-9-21)31-32-28(33)37-18-22-10-7-11-24(14-22)35-3/h4-15,20H,16-18H2,1-3H3,(H,30,34).
What are the key properties of N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide?
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide has a molecular weight of 537.09 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-chloro-2-methylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 3659722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).