2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide

C21H19Cl2N5O2 — CID 15567884

IUPAC2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESNCC(=O)NCc1nnc(C2CC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H19Cl2N5O2/c22-13-7-8-17(15(9-13)20(30)14-3-1-2-4-16(14)23)28-18(11-25-19(29)10-24)26-27-21(28)12-5-6-12/h1-4,7-9,12H,5-6,10-11,24H2,(H,25,29)
InChIKeyNTJYWGWJTUZEHP-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.26
Rot. Bonds7

About 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide

2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 15567884) has the molecular formula C21H19Cl2N5O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID15567884
Molecular FormulaC21H19Cl2N5O2
Molecular Weight444.32 g/mol
Exact Mass443.09
IUPAC Name2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide
SMILESNCC(=O)NCc1nnc(C2CC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H19Cl2N5O2/c22-13-7-8-17(15(9-13)20(30)14-3-1-2-4-16(14)23)28-18(11-25-19(29)10-24)26-27-21(28)12-5-6-12/h1-4,7-9,12H,5-6,10-11,24H2,(H,25,29)
InChIKeyNTJYWGWJTUZEHP-UHFFFAOYSA-N
XLogP3.26
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide (CID 15567884) is 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide is NCC(=O)NCc1nnc(C2CC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is NTJYWGWJTUZEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2/c22-13-7-8-17(15(9-13)20(30)14-3-1-2-4-16(14)23)28-18(11-25-19(29)10-24)26-27-21(28)12-5-6-12/h1-4,7-9,12H,5-6,10-11,24H2,(H,25,29).
What are the key properties of 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide?
2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 444.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 15567884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).