5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide

C17H12Cl2IN5O2 — CID 15065230

IUPAC5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(I)cc3)c(Cl)c2)c1N
InChIInChI=1S/C17H12Cl2IN5O2/c18-11-5-8(7-25-16(21)14(17(22)27)23-24-25)6-12(19)13(11)15(26)9-1-3-10(20)4-2-9/h1-6H,7,21H2,(H2,22,27)
InChIKeyLXPXOYNUTGFXLE-UHFFFAOYSA-N
MW516.13 g/mol
LogP3.15
Rot. Bonds5

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

5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 15065230) has the molecular formula C17H12Cl2IN5O2 and a molecular weight of 516.13 g/mol. Its IUPAC name is 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID15065230
Molecular FormulaC17H12Cl2IN5O2
Molecular Weight516.13 g/mol
Exact Mass514.94
IUPAC Name5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide
SMILESNC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(I)cc3)c(Cl)c2)c1N
InChIInChI=1S/C17H12Cl2IN5O2/c18-11-5-8(7-25-16(21)14(17(22)27)23-24-25)6-12(19)13(11)15(26)9-1-3-10(20)4-2-9/h1-6H,7,21H2,(H2,22,27)
InChIKeyLXPXOYNUTGFXLE-UHFFFAOYSA-N
XLogP3.15
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.13
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide (CID 15065230) is 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide is NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(I)cc3)c(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is LXPXOYNUTGFXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2IN5O2/c18-11-5-8(7-25-16(21)14(17(22)27)23-24-25)6-12(19)13(11)15(26)9-1-3-10(20)4-2-9/h1-6H,7,21H2,(H2,22,27).
What are the key properties of 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide?
5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 516.13 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[3,5-dichloro-4-(4-iodobenzoyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 15065230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).