6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C9H10BrN5O2 — CID 110903711

IUPAC6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCO)c1nc2ncc(Br)cn2n1
InChIInChI=1S/C9H10BrN5O2/c10-6-4-12-9-13-7(14-15(9)5-6)8(17)11-2-1-3-16/h4-5,16H,1-3H2,(H,11,17)
InChIKeyPSJYYCZZEQQKOM-UHFFFAOYSA-N
MW300.12 g/mol
LogP-0.00
Rot. Bonds4

About 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 110903711) has the molecular formula C9H10BrN5O2 and a molecular weight of 300.12 g/mol. Its IUPAC name is 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID110903711
Molecular FormulaC9H10BrN5O2
Molecular Weight300.12 g/mol
Exact Mass299.00
IUPAC Name6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCCCO)c1nc2ncc(Br)cn2n1
InChIInChI=1S/C9H10BrN5O2/c10-6-4-12-9-13-7(14-15(9)5-6)8(17)11-2-1-3-16/h4-5,16H,1-3H2,(H,11,17)
InChIKeyPSJYYCZZEQQKOM-UHFFFAOYSA-N
XLogP-0.00
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 110903711) is 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCCO)c1nc2ncc(Br)cn2n1.
What is the InChIKey of 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PSJYYCZZEQQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O2/c10-6-4-12-9-13-7(14-15(9)5-6)8(17)11-2-1-3-16/h4-5,16H,1-3H2,(H,11,17).
What are the key properties of 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 300.12 g/mol, XLogP of -0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-hydroxypropyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 110903711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).