5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride

C13H17BrClN5O2 — CID 120644464

IUPAC5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H16BrN5O2.ClH/c1-19-13(17-12(20)9-2-3-10(14)21-9)16-11(18-19)8-4-6-15-7-5-8;/h2-3,8,15H,4-7H2,1H3,(H,16,17,18,20);1H
InChIKeyHRLDPWWGABSOGJ-UHFFFAOYSA-N
MW390.67 g/mol
LogP2.31
Rot. Bonds3

About 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride

5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride (PubChem CID 120644464) has the molecular formula C13H17BrClN5O2 and a molecular weight of 390.67 g/mol. Its IUPAC name is 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride
PubChem CID120644464
Molecular FormulaC13H17BrClN5O2
Molecular Weight390.67 g/mol
Exact Mass389.03
IUPAC Name5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride
SMILESCl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H16BrN5O2.ClH/c1-19-13(17-12(20)9-2-3-10(14)21-9)16-11(18-19)8-4-6-15-7-5-8;/h2-3,8,15H,4-7H2,1H3,(H,16,17,18,20);1H
InChIKeyHRLDPWWGABSOGJ-UHFFFAOYSA-N
XLogP2.31
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.67
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride (CID 120644464) is 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride is Cl.Cn1nc(C2CCNCC2)nc1NC(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride?
The InChIKey is HRLDPWWGABSOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2.ClH/c1-19-13(17-12(20)9-2-3-10(14)21-9)16-11(18-19)8-4-6-15-7-5-8;/h2-3,8,15H,4-7H2,1H3,(H,16,17,18,20);1H.
What are the key properties of 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride?
5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride has a molecular weight of 390.67 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride is sourced from PubChem (CID 120644464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).