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

C13H16BrN5O2 — CID 120641981

IUPAC3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)c1occc1Br
InChIInChI=1S/C13H16BrN5O2/c1-19-13(17-12(20)10-9(14)4-7-21-10)16-11(18-19)8-2-5-15-6-3-8/h4,7-8,15H,2-3,5-6H2,1H3,(H,16,17,18,20)
InChIKeyVFHCNUSXTXCZGY-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.89
Rot. Bonds3

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

3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide (PubChem CID 120641981) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide
PubChem CID120641981
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide
SMILESCn1nc(C2CCNCC2)nc1NC(=O)c1occc1Br
InChIInChI=1S/C13H16BrN5O2/c1-19-13(17-12(20)10-9(14)4-7-21-10)16-11(18-19)8-2-5-15-6-3-8/h4,7-8,15H,2-3,5-6H2,1H3,(H,16,17,18,20)
InChIKeyVFHCNUSXTXCZGY-UHFFFAOYSA-N
XLogP1.89
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride
CID 120644464
1-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyrrole-2-carboxamide
CID 120643132
4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-2-phenyl-1,3-oxazole-5-carboxamide
CID 120641655
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
5-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
CID 120642784
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1-benzofuran-3-carboxamide;hydrochloride
CID 120644546
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
2-(furan-2-yl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 120643848
2,3-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643936
N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-nitrothiophene-2-carboxamide;hydrochloride
CID 120644378
2-(3-bromo-4-fluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)acetamide
CID 120643814
N-[3-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 120642444

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide (CID 120641981) is 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide is Cn1nc(C2CCNCC2)nc1NC(=O)c1occc1Br.
What is the InChIKey of 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide?
The InChIKey is VFHCNUSXTXCZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-19-13(17-12(20)10-9(14)4-7-21-10)16-11(18-19)8-2-5-15-6-3-8/h4,7-8,15H,2-3,5-6H2,1H3,(H,16,17,18,20).
What are the key properties of 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide?
3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide has a molecular weight of 354.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide is sourced from PubChem (CID 120641981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).