2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

C19H20ClN5O2S — CID 2590804

IUPAC2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)cc1
InChIInChI=1S/C19H20ClN5O2S/c1-27-16-7-5-13(6-8-16)9-10-22-17(26)12-28-19-24-23-18(25(19)21)14-3-2-4-15(20)11-14/h2-8,11H,9-10,12,21H2,1H3,(H,22,26)
InChIKeyUNCLPCCVKUBARN-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.77
Rot. Bonds8

About 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 2590804) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID2590804
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)cc1
InChIInChI=1S/C19H20ClN5O2S/c1-27-16-7-5-13(6-8-16)9-10-22-17(26)12-28-19-24-23-18(25(19)21)14-3-2-4-15(20)11-14/h2-8,11H,9-10,12,21H2,1H3,(H,22,26)
InChIKeyUNCLPCCVKUBARN-UHFFFAOYSA-N
XLogP2.77
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2575960
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2525104
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2575973
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2689525
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 41219641
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3500733
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1412788
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 78763056
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 35774100
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 8580840

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide (CID 2590804) is 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is UNCLPCCVKUBARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-27-16-7-5-13(6-8-16)9-10-22-17(26)12-28-19-24-23-18(25(19)21)14-3-2-4-15(20)11-14/h2-8,11H,9-10,12,21H2,1H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide?
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 417.92 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 2590804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).