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

C18H15Cl2N5O2S — CID 1328701

IUPACN-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1
InChIInChI=1S/C18H15Cl2N5O2S/c1-10(26)11-2-5-13(6-3-11)22-16(27)9-28-18-24-23-17(25(18)21)14-7-4-12(19)8-15(14)20/h2-8H,9,21H2,1H3,(H,22,27)
InChIKeyJDNBLVJDCLEQCI-UHFFFAOYSA-N
MW436.32 g/mol
LogP3.90
Rot. Bonds6

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

N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1328701) has the molecular formula C18H15Cl2N5O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1328701
Molecular FormulaC18H15Cl2N5O2S
Molecular Weight436.32 g/mol
Exact Mass435.03
IUPAC NameN-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1
InChIInChI=1S/C18H15Cl2N5O2S/c1-10(26)11-2-5-13(6-3-11)22-16(27)9-28-18-24-23-17(25(18)21)14-7-4-12(19)8-15(14)20/h2-8H,9,21H2,1H3,(H,22,27)
InChIKeyJDNBLVJDCLEQCI-UHFFFAOYSA-N
XLogP3.90
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1328701) is N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JDNBLVJDCLEQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S/c1-10(26)11-2-5-13(6-3-11)22-16(27)9-28-18-24-23-17(25(18)21)14-7-4-12(19)8-15(14)20/h2-8H,9,21H2,1H3,(H,22,27).
What are the key properties of N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.32 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1328701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).