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

C19H20ClN5O2S — CID 4310201

IUPAC2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1N
InChIInChI=1S/C19H20ClN5O2S/c1-11-5-4-6-13(7-11)18-23-24-19(25(18)21)28-10-17(26)22-15-8-12(2)14(20)9-16(15)27-3/h4-9H,10,21H2,1-3H3,(H,22,26)
InChIKeyGZBGEFKZALMQDA-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.67
Rot. Bonds6

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

2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide (PubChem CID 4310201) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
PubChem CID4310201
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1N
InChIInChI=1S/C19H20ClN5O2S/c1-11-5-4-6-13(7-11)18-23-24-19(25(18)21)28-10-17(26)22-15-8-12(2)14(20)9-16(15)27-3/h4-9H,10,21H2,1-3H3,(H,22,26)
InChIKeyGZBGEFKZALMQDA-UHFFFAOYSA-N
XLogP3.67
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2701616
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2043600
N-(5-acetamido-2-methoxyphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2034640
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2588147
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112770546
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-2-methylphenyl)acetamide
CID 126162937
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 2590734
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1298796
3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36883605
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2590747
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301704

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide (CID 4310201) is 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide is COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1N.
What is the InChIKey of 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The InChIKey is GZBGEFKZALMQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-11-5-4-6-13(7-11)18-23-24-19(25(18)21)28-10-17(26)22-15-8-12(2)14(20)9-16(15)27-3/h4-9H,10,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide has a molecular weight of 417.92 g/mol, XLogP of 3.67, 6 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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 4310201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).