5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide

C11H11BrN4O2 — CID 99841002

IUPAC5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide
SMILESO=C(NC1(c2ncn[nH]2)CCC1)c1coc(Br)c1
InChIInChI=1S/C11H11BrN4O2/c12-8-4-7(5-18-8)9(17)15-11(2-1-3-11)10-13-6-14-16-10/h4-6H,1-3H2,(H,15,17)(H,13,14,16)
InChIKeyGENOKYZAISJUKQ-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.97
Rot. Bonds3

About 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide

5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide (PubChem CID 99841002) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide
PubChem CID99841002
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide
SMILESO=C(NC1(c2ncn[nH]2)CCC1)c1coc(Br)c1
InChIInChI=1S/C11H11BrN4O2/c12-8-4-7(5-18-8)9(17)15-11(2-1-3-11)10-13-6-14-16-10/h4-6H,1-3H2,(H,15,17)(H,13,14,16)
InChIKeyGENOKYZAISJUKQ-UHFFFAOYSA-N
XLogP1.97
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide?
The IUPAC name of 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide (CID 99841002) is 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide?
The canonical SMILES for 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide is O=C(NC1(c2ncn[nH]2)CCC1)c1coc(Br)c1.
What is the InChIKey of 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide?
The InChIKey is GENOKYZAISJUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c12-8-4-7(5-18-8)9(17)15-11(2-1-3-11)10-13-6-14-16-10/h4-6H,1-3H2,(H,15,17)(H,13,14,16).
What are the key properties of 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide?
5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide has a molecular weight of 311.14 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)cyclobutyl]furan-3-carboxamide is sourced from PubChem (CID 99841002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).