2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide

C19H22N4O2S — CID 70787372

IUPAC2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)s1
InChIInChI=1S/C19H22N4O2S/c1-14-8-9-17(26-14)10-11-20-18(24)13-23-19(25)22(15(2)21-23)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,20,24)
InChIKeyDSGJFDACUAVBJH-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.13
Rot. Bonds7

About 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide

2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide (PubChem CID 70787372) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
PubChem CID70787372
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)s1
InChIInChI=1S/C19H22N4O2S/c1-14-8-9-17(26-14)10-11-20-18(24)13-23-19(25)22(15(2)21-23)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,20,24)
InChIKeyDSGJFDACUAVBJH-UHFFFAOYSA-N
XLogP2.13
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide?
The IUPAC name of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide (CID 70787372) is 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide is Cc1ccc(CCNC(=O)Cn2nc(C)n(Cc3ccccc3)c2=O)s1.
What is the InChIKey of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide?
The InChIKey is DSGJFDACUAVBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-14-8-9-17(26-14)10-11-20-18(24)13-23-19(25)22(15(2)21-23)12-16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,20,24).
What are the key properties of 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide?
2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide has a molecular weight of 370.48 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide is sourced from PubChem (CID 70787372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).