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

C19H19Cl2N5O2S — CID 2525020

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2N)cc1
InChIInChI=1S/C19H19Cl2N5O2S/c1-11(15-8-5-13(20)9-16(15)21)23-17(27)10-29-19-25-24-18(26(19)22)12-3-6-14(28-2)7-4-12/h3-9,11H,10,22H2,1-2H3,(H,23,27)/t11-/m0/s1
InChIKeyAYUYBRZXVMAZLG-NSHDSACASA-N
MW452.37 g/mol
LogP3.94
Rot. Bonds7

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

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 2525020) has the molecular formula C19H19Cl2N5O2S and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
PubChem CID2525020
Molecular FormulaC19H19Cl2N5O2S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2N)cc1
InChIInChI=1S/C19H19Cl2N5O2S/c1-11(15-8-5-13(20)9-16(15)21)23-17(27)10-29-19-25-24-18(26(19)22)12-3-6-14(28-2)7-4-12/h3-9,11H,10,22H2,1-2H3,(H,23,27)/t11-/m0/s1
InChIKeyAYUYBRZXVMAZLG-NSHDSACASA-N
XLogP3.94
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2525024
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]acetamide
CID 2617110
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2525075
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4876948
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7863483
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
CID 41169070
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2524684
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 94859815
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 3988533
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8522868
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2410465

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide (CID 2525020) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide is COc1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is AYUYBRZXVMAZLG-NSHDSACASA-N. The full InChI is InChI=1S/C19H19Cl2N5O2S/c1-11(15-8-5-13(20)9-16(15)21)23-17(27)10-29-19-25-24-18(26(19)22)12-3-6-14(28-2)7-4-12/h3-9,11H,10,22H2,1-2H3,(H,23,27)/t11-/m0/s1.
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 452.37 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 2525020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).