N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide

C20H20ClN5O — CID 148648403

IUPACN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2
InChIInChI=1S/C20H20ClN5O/c1-12-24-25-20-10-8-18(23-15-5-3-14(21)4-6-15)17-11-16(22-13(2)27)7-9-19(17)26(12)20/h3-7,9,11,18,23H,8,10H2,1-2H3,(H,22,27)
InChIKeyNLKWJHNECYKRTA-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.29
Rot. Bonds3

About N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide

N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide (PubChem CID 148648403) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide.

Molecular Properties

Compound NameN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide
PubChem CID148648403
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC NameN-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2
InChIInChI=1S/C20H20ClN5O/c1-12-24-25-20-10-8-18(23-15-5-3-14(21)4-6-15)17-11-16(22-13(2)27)7-9-19(17)26(12)20/h3-7,9,11,18,23H,8,10H2,1-2H3,(H,22,27)
InChIKeyNLKWJHNECYKRTA-UHFFFAOYSA-N
XLogP4.29
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide?
The IUPAC name of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide (CID 148648403) is N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide.
What is the SMILES notation for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide?
The canonical SMILES for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide is CC(=O)Nc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2.
What is the InChIKey of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide?
The InChIKey is NLKWJHNECYKRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-12-24-25-20-10-8-18(23-15-5-3-14(21)4-6-15)17-11-16(22-13(2)27)7-9-19(17)26(12)20/h3-7,9,11,18,23H,8,10H2,1-2H3,(H,22,27).
What are the key properties of N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide?
N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide has a molecular weight of 381.87 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chloroanilino)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-8-yl]acetamide is sourced from PubChem (CID 148648403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).