2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide

C22H23ClN4O2 — CID 58012067

IUPAC2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@@H](C)NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C22H23ClN4O2/c1-14-3-5-16(6-4-14)15(2)24-20(28)13-26-22(29)27(19-11-12-19)21(25-26)17-7-9-18(23)10-8-17/h3-10,15,19H,11-13H2,1-2H3,(H,24,28)/t15-/m1/s1
InChIKeyYNCUIBJHUZOZCH-OAHLLOKOSA-N
MW410.91 g/mol
LogP3.89
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide

2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide (PubChem CID 58012067) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
PubChem CID58012067
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@@H](C)NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C3CC3)c2=O)cc1
InChIInChI=1S/C22H23ClN4O2/c1-14-3-5-16(6-4-14)15(2)24-20(28)13-26-22(29)27(19-11-12-19)21(25-26)17-7-9-18(23)10-8-17/h3-10,15,19H,11-13H2,1-2H3,(H,24,28)/t15-/m1/s1
InChIKeyYNCUIBJHUZOZCH-OAHLLOKOSA-N
XLogP3.89
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide (CID 58012067) is 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide is Cc1ccc([C@@H](C)NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C3CC3)c2=O)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
The InChIKey is YNCUIBJHUZOZCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-14-3-5-16(6-4-14)15(2)24-20(28)13-26-22(29)27(19-11-12-19)21(25-26)17-7-9-18(23)10-8-17/h3-10,15,19H,11-13H2,1-2H3,(H,24,28)/t15-/m1/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide?
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 410.91 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 58012067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).