2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide

C11H10BrF2N5O2 — CID 156563182

IUPAC2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide
SMILESCON(C)C(=O)c1cnn(-c2ncc(Br)cc2C(F)F)n1
InChIInChI=1S/C11H10BrF2N5O2/c1-18(21-2)11(20)8-5-16-19(17-8)10-7(9(13)14)3-6(12)4-15-10/h3-5,9H,1-2H3
InChIKeyWGXLUADOGMOAAI-UHFFFAOYSA-N
MW362.13 g/mol
LogP2.00
Rot. Bonds4

About 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide

2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide (PubChem CID 156563182) has the molecular formula C11H10BrF2N5O2 and a molecular weight of 362.13 g/mol. Its IUPAC name is 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide
PubChem CID156563182
Molecular FormulaC11H10BrF2N5O2
Molecular Weight362.13 g/mol
Exact Mass361.00
IUPAC Name2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide
SMILESCON(C)C(=O)c1cnn(-c2ncc(Br)cc2C(F)F)n1
InChIInChI=1S/C11H10BrF2N5O2/c1-18(21-2)11(20)8-5-16-19(17-8)10-7(9(13)14)3-6(12)4-15-10/h3-5,9H,1-2H3
InChIKeyWGXLUADOGMOAAI-UHFFFAOYSA-N
XLogP2.00
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide?
The IUPAC name of 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide (CID 156563182) is 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide?
The canonical SMILES for 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide is CON(C)C(=O)c1cnn(-c2ncc(Br)cc2C(F)F)n1.
What is the InChIKey of 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide?
The InChIKey is WGXLUADOGMOAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N5O2/c1-18(21-2)11(20)8-5-16-19(17-8)10-7(9(13)14)3-6(12)4-15-10/h3-5,9H,1-2H3.
What are the key properties of 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide?
2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide has a molecular weight of 362.13 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(difluoromethyl)-2-pyridinyl]-N-methoxy-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 156563182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).