2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide

C16H17N5OS — CID 56792040

IUPAC2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide
SMILESCc1cc(CSc2nnc(C)n2CC(N)=O)c2ccccc2n1
InChIInChI=1S/C16H17N5OS/c1-10-7-12(13-5-3-4-6-14(13)18-10)9-23-16-20-19-11(2)21(16)8-15(17)22/h3-7H,8-9H2,1-2H3,(H2,17,22)
InChIKeyHKCJPPSWPCDVEO-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.22
Rot. Bonds5

About 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide

2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide (PubChem CID 56792040) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide
PubChem CID56792040
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide
SMILESCc1cc(CSc2nnc(C)n2CC(N)=O)c2ccccc2n1
InChIInChI=1S/C16H17N5OS/c1-10-7-12(13-5-3-4-6-14(13)18-10)9-23-16-20-19-11(2)21(16)8-15(17)22/h3-7H,8-9H2,1-2H3,(H2,17,22)
InChIKeyHKCJPPSWPCDVEO-UHFFFAOYSA-N
XLogP2.22
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide (CID 56792040) is 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide is Cc1cc(CSc2nnc(C)n2CC(N)=O)c2ccccc2n1.
What is the InChIKey of 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide?
The InChIKey is HKCJPPSWPCDVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-10-7-12(13-5-3-4-6-14(13)18-10)9-23-16-20-19-11(2)21(16)8-15(17)22/h3-7H,8-9H2,1-2H3,(H2,17,22).
What are the key properties of 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide?
2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide has a molecular weight of 327.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[(2-methylquinolin-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 56792040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).