5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide

C10H11BrN4OS — CID 47182570

IUPAC5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCn1cncn1)c1ccc(Br)s1
InChIInChI=1S/C10H11BrN4OS/c11-9-3-2-8(17-9)10(16)13-4-1-5-15-7-12-6-14-15/h2-3,6-7H,1,4-5H2,(H,13,16)
InChIKeyHMBPHAAYNZIICJ-UHFFFAOYSA-N
MW315.20 g/mol
LogP1.92
Rot. Bonds5

About 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide

5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide (PubChem CID 47182570) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide
PubChem CID47182570
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCn1cncn1)c1ccc(Br)s1
InChIInChI=1S/C10H11BrN4OS/c11-9-3-2-8(17-9)10(16)13-4-1-5-15-7-12-6-14-15/h2-3,6-7H,1,4-5H2,(H,13,16)
InChIKeyHMBPHAAYNZIICJ-UHFFFAOYSA-N
XLogP1.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide (CID 47182570) is 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide is O=C(NCCCn1cncn1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide?
The InChIKey is HMBPHAAYNZIICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c11-9-3-2-8(17-9)10(16)13-4-1-5-15-7-12-6-14-15/h2-3,6-7H,1,4-5H2,(H,13,16).
What are the key properties of 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide?
5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide has a molecular weight of 315.20 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 47182570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).