5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide

C14H11BrN4O2 — CID 30873227

IUPAC5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1
InChIInChI=1S/C14H11BrN4O2/c15-13-6-5-12(21-13)14(20)18-11-3-1-10(2-4-11)7-19-9-16-8-17-19/h1-6,8-9H,7H2,(H,18,20)
InChIKeyHPSLSSRIUKRPDO-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.93
Rot. Bonds4

About 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide

5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide (PubChem CID 30873227) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide
PubChem CID30873227
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1
InChIInChI=1S/C14H11BrN4O2/c15-13-6-5-12(21-13)14(20)18-11-3-1-10(2-4-11)7-19-9-16-8-17-19/h1-6,8-9H,7H2,(H,18,20)
InChIKeyHPSLSSRIUKRPDO-UHFFFAOYSA-N
XLogP2.93
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide (CID 30873227) is 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide is O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide?
The InChIKey is HPSLSSRIUKRPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c15-13-6-5-12(21-13)14(20)18-11-3-1-10(2-4-11)7-19-9-16-8-17-19/h1-6,8-9H,7H2,(H,18,20).
What are the key properties of 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide?
5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide has a molecular weight of 347.17 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 30873227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).