N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H25N5OS — CID 665133

IUPACN-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H25N5OS/c1-5-26-20(16-8-6-7-15(2)13-16)23-24-21(26)28-14-19(27)22-17-9-11-18(12-10-17)25(3)4/h6-13H,5,14H2,1-4H3,(H,22,27)
InChIKeyPNOIOWJTHZYMJA-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.07
Rot. Bonds7

About N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 665133) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID665133
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H25N5OS/c1-5-26-20(16-8-6-7-15(2)13-16)23-24-21(26)28-14-19(27)22-17-9-11-18(12-10-17)25(3)4/h6-13H,5,14H2,1-4H3,(H,22,27)
InChIKeyPNOIOWJTHZYMJA-UHFFFAOYSA-N
XLogP4.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 665133) is N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PNOIOWJTHZYMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-5-26-20(16-8-6-7-15(2)13-16)23-24-21(26)28-14-19(27)22-17-9-11-18(12-10-17)25(3)4/h6-13H,5,14H2,1-4H3,(H,22,27).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 665133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).