6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C10H12BrN5O — CID 2058779

IUPAC6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1nc2ncc(Br)cn2n1
InChIInChI=1S/C10H12BrN5O/c1-2-3-4-12-9(17)8-14-10-13-5-7(11)6-16(10)15-8/h5-6H,2-4H2,1H3,(H,12,17)
InChIKeyJLMQRENHYJDESF-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.42
Rot. Bonds4

About 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2058779) has the molecular formula C10H12BrN5O and a molecular weight of 298.14 g/mol. Its IUPAC name is 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2058779
Molecular FormulaC10H12BrN5O
Molecular Weight298.14 g/mol
Exact Mass297.02
IUPAC Name6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCCCNC(=O)c1nc2ncc(Br)cn2n1
InChIInChI=1S/C10H12BrN5O/c1-2-3-4-12-9(17)8-14-10-13-5-7(11)6-16(10)15-8/h5-6H,2-4H2,1H3,(H,12,17)
InChIKeyJLMQRENHYJDESF-UHFFFAOYSA-N
XLogP1.42
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.42
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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Related Compounds

6-bromo-N-propyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 650648
N-cycloheptyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 644513
N-[2-(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3-sulfanylpropanamide
CID 177681274
N-cyclopentyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 821801
N-[3-(1H-pyrazol-1-yl)propyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 19583882
2-(4-bromopyrazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)acetamide
CID 86772172
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 138000215
1-[(5-Bromopyrimidin-2-yl)methyl]-3-(2,4-dimethylpyrazol-3-yl)-1-methylurea
CID 138025682
6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 164638263
1-(1,1-difluoropropyl)-N-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 146201199
6-Bromo-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-carboxamide
CID 4419199
N-{2-[(2,2,2-trifluoroacetyl)amino]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 56715598

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 2058779) is 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CCCCNC(=O)c1nc2ncc(Br)cn2n1.
What is the InChIKey of 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is JLMQRENHYJDESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O/c1-2-3-4-12-9(17)8-14-10-13-5-7(11)6-16(10)15-8/h5-6H,2-4H2,1H3,(H,12,17).
What are the key properties of 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 298.14 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-butyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2058779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).