5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide

C17H12BrCl2N5O2 — CID 15065228

IUPAC5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Br)cc3)c(Cl)c2)c1N
InChIInChI=1S/C17H12BrCl2N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
InChIKeyHOLYJNVHAMTRJL-UHFFFAOYSA-N
MW469.13 g/mol
LogP3.31
Rot. Bonds5

About 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide

5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide (PubChem CID 15065228) has the molecular formula C17H12BrCl2N5O2 and a molecular weight of 469.13 g/mol. Its IUPAC name is 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide
PubChem CID15065228
Molecular FormulaC17H12BrCl2N5O2
Molecular Weight469.13 g/mol
Exact Mass466.96
IUPAC Name5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Br)cc3)c(Cl)c2)c1N
InChIInChI=1S/C17H12BrCl2N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
InChIKeyHOLYJNVHAMTRJL-UHFFFAOYSA-N
XLogP3.31
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.13
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide (CID 15065228) is 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Br)cc3)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide?
The InChIKey is HOLYJNVHAMTRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27).
What are the key properties of 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide?
5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide has a molecular weight of 469.13 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[4-(4-bromobenzoyl)-3,5-dichlorophenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 15065228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).