5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide

C20H15BrCl3N5O3 — CID 162356207

IUPAC5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1NC(=O)CCBr
InChIInChI=1S/C20H15BrCl3N5O3/c21-6-5-15(30)26-20-17(19(25)32)27-28-29(20)9-10-7-13(23)16(14(24)8-10)18(31)11-1-3-12(22)4-2-11/h1-4,7-8H,5-6,9H2,(H2,25,32)(H,26,30)
InChIKeyPPMMBIGXGHGMEJ-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.34
Rot. Bonds8

About 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide

5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 162356207) has the molecular formula C20H15BrCl3N5O3 and a molecular weight of 559.64 g/mol. Its IUPAC name is 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID162356207
Molecular FormulaC20H15BrCl3N5O3
Molecular Weight559.64 g/mol
Exact Mass556.94
IUPAC Name5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1NC(=O)CCBr
InChIInChI=1S/C20H15BrCl3N5O3/c21-6-5-15(30)26-20-17(19(25)32)27-28-29(20)9-10-7-13(23)16(14(24)8-10)18(31)11-1-3-12(22)4-2-11/h1-4,7-8H,5-6,9H2,(H2,25,32)(H,26,30)
InChIKeyPPMMBIGXGHGMEJ-UHFFFAOYSA-N
XLogP4.34
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide (CID 162356207) is 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1NC(=O)CCBr.
What is the InChIKey of 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is PPMMBIGXGHGMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl3N5O3/c21-6-5-15(30)26-20-17(19(25)32)27-28-29(20)9-10-7-13(23)16(14(24)8-10)18(31)11-1-3-12(22)4-2-11/h1-4,7-8H,5-6,9H2,(H2,25,32)(H,26,30).
What are the key properties of 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide?
5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropanoylamino)-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 162356207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).