2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide

C19H25N7O2 — CID 70739369

IUPAC2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide
SMILESCCC(NC(=O)Cn1nc(C)n(CCc2ccccc2)c1=O)c1ncnn1C
InChIInChI=1S/C19H25N7O2/c1-4-16(18-20-13-21-24(18)3)22-17(27)12-26-19(28)25(14(2)23-26)11-10-15-8-6-5-7-9-15/h5-9,13,16H,4,10-12H2,1-3H3,(H,22,27)
InChIKeyHRUQSMHKBVNRDB-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.99
Rot. Bonds8

About 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide

2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide (PubChem CID 70739369) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide
PubChem CID70739369
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide
SMILESCCC(NC(=O)Cn1nc(C)n(CCc2ccccc2)c1=O)c1ncnn1C
InChIInChI=1S/C19H25N7O2/c1-4-16(18-20-13-21-24(18)3)22-17(27)12-26-19(28)25(14(2)23-26)11-10-15-8-6-5-7-9-15/h5-9,13,16H,4,10-12H2,1-3H3,(H,22,27)
InChIKeyHRUQSMHKBVNRDB-UHFFFAOYSA-N
XLogP0.99
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide?
The IUPAC name of 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide (CID 70739369) is 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide.
What is the SMILES notation for 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide?
The canonical SMILES for 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide is CCC(NC(=O)Cn1nc(C)n(CCc2ccccc2)c1=O)c1ncnn1C.
What is the InChIKey of 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide?
The InChIKey is HRUQSMHKBVNRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2/c1-4-16(18-20-13-21-24(18)3)22-17(27)12-26-19(28)25(14(2)23-26)11-10-15-8-6-5-7-9-15/h5-9,13,16H,4,10-12H2,1-3H3,(H,22,27).
What are the key properties of 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide?
2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide has a molecular weight of 383.46 g/mol, XLogP of 0.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(2-methyl-1,2,4-triazol-3-yl)propyl]acetamide is sourced from PubChem (CID 70739369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).