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

C18H18ClN5O2S — CID 2196283

IUPAC2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1N
InChIInChI=1S/C18H18ClN5O2S/c1-11-4-3-5-12(8-11)17-22-23-18(24(17)20)27-10-16(25)21-14-9-13(19)6-7-15(14)26-2/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyJIMWRKTVSXDOLM-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.36
Rot. Bonds6

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

2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 2196283) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID2196283
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC Name2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1N
InChIInChI=1S/C18H18ClN5O2S/c1-11-4-3-5-12(8-11)17-22-23-18(24(17)20)27-10-16(25)21-14-9-13(19)6-7-15(14)26-2/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyJIMWRKTVSXDOLM-UHFFFAOYSA-N
XLogP3.36
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 2196283) is 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)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-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is JIMWRKTVSXDOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-11-4-3-5-12(8-11)17-22-23-18(24(17)20)27-10-16(25)21-14-9-13(19)6-7-15(14)26-2/h3-9H,10,20H2,1-2H3,(H,21,25).
What are the key properties of 2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 403.90 g/mol, XLogP of 3.36, 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-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 2196283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).