5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid

C36H24ClN13O7 — CID 157168635

IUPAC5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid
SMILESNC(=O)c1ccc(-n2cc(-c3cccnc3)nn2)o1.O=C(Cl)c1ccc(-n2cc(-c3cccnc3)nn2)o1.O=C(O)c1ccc(-n2cc(-c3cccnc3)nn2)o1
InChIInChI=1S/C12H7ClN4O2.C12H9N5O2.C12H8N4O3/c2*13-12(18)10-3-4-11(19-10)17-7-9(15-16-17)8-2-1-5-14-6-8;17-12(18)10-3-4-11(19-10)16-7-9(14-15-16)8-2-1-5-13-6-8/h1-7H;1-7H,(H2,13,18);1-7H,(H,17,18)
InChIKeyANEXTMDNHRHYLU-UHFFFAOYSA-N
MW786.13 g/mol
LogP4.94
Rot. Bonds9

About 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid

5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid (PubChem CID 157168635) has the molecular formula C36H24ClN13O7 and a molecular weight of 786.13 g/mol. Its IUPAC name is 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid
PubChem CID157168635
Molecular FormulaC36H24ClN13O7
Molecular Weight786.13 g/mol
Exact Mass785.16
IUPAC Name5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid
SMILESNC(=O)c1ccc(-n2cc(-c3cccnc3)nn2)o1.O=C(Cl)c1ccc(-n2cc(-c3cccnc3)nn2)o1.O=C(O)c1ccc(-n2cc(-c3cccnc3)nn2)o1
InChIInChI=1S/C12H7ClN4O2.C12H9N5O2.C12H8N4O3/c2*13-12(18)10-3-4-11(19-10)17-7-9(15-16-17)8-2-1-5-14-6-8;17-12(18)10-3-4-11(19-10)16-7-9(14-15-16)8-2-1-5-13-6-8/h1-7H;1-7H,(H2,13,18);1-7H,(H,17,18)
InChIKeyANEXTMDNHRHYLU-UHFFFAOYSA-N
XLogP4.94
TPSA267.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.13
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid?
The IUPAC name of 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid (CID 157168635) is 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid is NC(=O)c1ccc(-n2cc(-c3cccnc3)nn2)o1.O=C(Cl)c1ccc(-n2cc(-c3cccnc3)nn2)o1.O=C(O)c1ccc(-n2cc(-c3cccnc3)nn2)o1.
What is the InChIKey of 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid?
The InChIKey is ANEXTMDNHRHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2.C12H9N5O2.C12H8N4O3/c2*13-12(18)10-3-4-11(19-10)17-7-9(15-16-17)8-2-1-5-14-6-8;17-12(18)10-3-4-11(19-10)16-7-9(14-15-16)8-2-1-5-13-6-8/h1-7H;1-7H,(H2,13,18);1-7H,(H,17,18).
What are the key properties of 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid?
5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid has a molecular weight of 786.13 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pyridin-3-yltriazol-1-yl)furan-2-carbonyl chloride;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxamide;5-(4-pyridin-3-yltriazol-1-yl)furan-2-carboxylic acid is sourced from PubChem (CID 157168635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).