N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide

C16H17N5OS — CID 51088331

IUPACN-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(Cc2sc(NC(=O)Cn3cncn3)nc2C)cc1
InChIInChI=1S/C16H17N5OS/c1-11-3-5-13(6-4-11)7-14-12(2)19-16(23-14)20-15(22)8-21-10-17-9-18-21/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,22)
InChIKeyXXPCGSGMAYFGOQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.58
Rot. Bonds5

About N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide

N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 51088331) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID51088331
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESCc1ccc(Cc2sc(NC(=O)Cn3cncn3)nc2C)cc1
InChIInChI=1S/C16H17N5OS/c1-11-3-5-13(6-4-11)7-14-12(2)19-16(23-14)20-15(22)8-21-10-17-9-18-21/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,22)
InChIKeyXXPCGSGMAYFGOQ-UHFFFAOYSA-N
XLogP2.58
TPSA72.70 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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide (CID 51088331) is N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide is Cc1ccc(Cc2sc(NC(=O)Cn3cncn3)nc2C)cc1.
What is the InChIKey of N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is XXPCGSGMAYFGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-11-3-5-13(6-4-11)7-14-12(2)19-16(23-14)20-15(22)8-21-10-17-9-18-21/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,22).
What are the key properties of N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 327.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 51088331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).