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

C11H12BrN5O2 — CID 164638263

IUPAC6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@]1(NC(=O)c2nc3ncc(Br)cn3n2)CCOC1
InChIInChI=1S/C11H12BrN5O2/c1-11(2-3-19-6-11)15-9(18)8-14-10-13-4-7(12)5-17(10)16-8/h4-5H,2-3,6H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyYOHCCDCMYPPSPM-NSHDSACASA-N
MW326.15 g/mol
LogP0.80
Rot. Bonds2

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

6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 164638263) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID164638263
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@]1(NC(=O)c2nc3ncc(Br)cn3n2)CCOC1
InChIInChI=1S/C11H12BrN5O2/c1-11(2-3-19-6-11)15-9(18)8-14-10-13-4-7(12)5-17(10)16-8/h4-5H,2-3,6H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyYOHCCDCMYPPSPM-NSHDSACASA-N
XLogP0.80
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 164638263) is 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is C[C@]1(NC(=O)c2nc3ncc(Br)cn3n2)CCOC1.
What is the InChIKey of 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YOHCCDCMYPPSPM-NSHDSACASA-N. The full InChI is InChI=1S/C11H12BrN5O2/c1-11(2-3-19-6-11)15-9(18)8-14-10-13-4-7(12)5-17(10)16-8/h4-5H,2-3,6H2,1H3,(H,15,18)/t11-/m0/s1.
What are the key properties of 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 326.15 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3S)-3-methyloxolan-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 164638263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).