1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide

C11H10BrF2N5O — CID 107611622

IUPAC1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)Nc2cc(F)c(Br)cc2F)nn1
InChIInChI=1S/C11H10BrF2N5O/c12-6-3-8(14)9(4-7(6)13)16-11(20)10-5-19(2-1-15)18-17-10/h3-5H,1-2,15H2,(H,16,20)
InChIKeyXIZLHRTTWJUNHZ-UHFFFAOYSA-N
MW346.14 g/mol
LogP1.53
Rot. Bonds4

About 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide

1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide (PubChem CID 107611622) has the molecular formula C11H10BrF2N5O and a molecular weight of 346.14 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide
PubChem CID107611622
Molecular FormulaC11H10BrF2N5O
Molecular Weight346.14 g/mol
Exact Mass345.00
IUPAC Name1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide
SMILESNCCn1cc(C(=O)Nc2cc(F)c(Br)cc2F)nn1
InChIInChI=1S/C11H10BrF2N5O/c12-6-3-8(14)9(4-7(6)13)16-11(20)10-5-19(2-1-15)18-17-10/h3-5H,1-2,15H2,(H,16,20)
InChIKeyXIZLHRTTWJUNHZ-UHFFFAOYSA-N
XLogP1.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethyl)-N-(2-chloro-4,6-difluorophenyl)triazole-4-carboxamide
CID 83087921
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288564
1-(2-aminoethyl)-N-(2,6-difluoro-3-methylphenyl)triazole-4-carboxamide
CID 82818182
1-[1-(2-aminoethyl)triazol-4-yl]-2-(3-bromo-4-fluorophenyl)ethanone
CID 116583137
N-(4-bromo-2,5-difluorophenyl)-6-hydrazinylpyridazine-3-carboxamide
CID 107616833
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
5-amino-N-(4-bromo-2,5-difluorophenyl)pyrazine-2-carboxamide
CID 107616540
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
1-[2-(4-bromo-3-fluorophenoxy)ethyl]triazole-4-carbohydrazide
CID 65202985
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
4-bromo-N-(4-bromo-2,5-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 103842486
N-(4-bromo-2,5-difluorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 113330182

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide (CID 107611622) is 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide is NCCn1cc(C(=O)Nc2cc(F)c(Br)cc2F)nn1.
What is the InChIKey of 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide?
The InChIKey is XIZLHRTTWJUNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N5O/c12-6-3-8(14)9(4-7(6)13)16-11(20)10-5-19(2-1-15)18-17-10/h3-5H,1-2,15H2,(H,16,20).
What are the key properties of 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide?
1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide has a molecular weight of 346.14 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-(4-bromo-2,5-difluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 107611622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).