5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide

C18H17BrFN5O3 — CID 2135890

IUPAC5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
InChIInChI=1S/C18H17BrFN5O3/c1-27-12-5-6-15(28-2)14(8-12)22-18(26)16-17(21)25(24-23-16)9-10-3-4-11(19)7-13(10)20/h3-8H,9,21H2,1-2H3,(H,22,26)
InChIKeyRAVNFJBKYUTEIC-UHFFFAOYSA-N
MW450.27 g/mol
LogP3.08
Rot. Bonds6

About 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide

5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide (PubChem CID 2135890) has the molecular formula C18H17BrFN5O3 and a molecular weight of 450.27 g/mol. Its IUPAC name is 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
PubChem CID2135890
Molecular FormulaC18H17BrFN5O3
Molecular Weight450.27 g/mol
Exact Mass449.05
IUPAC Name5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
InChIInChI=1S/C18H17BrFN5O3/c1-27-12-5-6-15(28-2)14(8-12)22-18(26)16-17(21)25(24-23-16)9-10-3-4-11(19)7-13(10)20/h3-8H,9,21H2,1-2H3,(H,22,26)
InChIKeyRAVNFJBKYUTEIC-UHFFFAOYSA-N
XLogP3.08
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.27
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide (CID 2135890) is 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide is COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1.
What is the InChIKey of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide?
The InChIKey is RAVNFJBKYUTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O3/c1-27-12-5-6-15(28-2)14(8-12)22-18(26)16-17(21)25(24-23-16)9-10-3-4-11(19)7-13(10)20/h3-8H,9,21H2,1-2H3,(H,22,26).
What are the key properties of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide?
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide has a molecular weight of 450.27 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 2135890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).