(7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C14H11BrN4O2 — CID 137093816

IUPAC(7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESC#CCOc1ccc(Br)cc1[C@@H]1CC(=O)Nc2ncnn21
InChIInChI=1S/C14H11BrN4O2/c1-2-5-21-12-4-3-9(15)6-10(12)11-7-13(20)18-14-16-8-17-19(11)14/h1,3-4,6,8,11H,5,7H2,(H,16,17,18,20)/t11-/m0/s1
InChIKeyAJQZFYZZMIMXIX-NSHDSACASA-N
MW347.17 g/mol
LogP1.98
Rot. Bonds3

About (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137093816) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137093816
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name(7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESC#CCOc1ccc(Br)cc1[C@@H]1CC(=O)Nc2ncnn21
InChIInChI=1S/C14H11BrN4O2/c1-2-5-21-12-4-3-9(15)6-10(12)11-7-13(20)18-14-16-8-17-19(11)14/h1,3-4,6,8,11H,5,7H2,(H,16,17,18,20)/t11-/m0/s1
InChIKeyAJQZFYZZMIMXIX-NSHDSACASA-N
XLogP1.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137093816) is (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is C#CCOc1ccc(Br)cc1[C@@H]1CC(=O)Nc2ncnn21.
What is the InChIKey of (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is AJQZFYZZMIMXIX-NSHDSACASA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-2-5-21-12-4-3-9(15)6-10(12)11-7-13(20)18-14-16-8-17-19(11)14/h1,3-4,6,8,11H,5,7H2,(H,16,17,18,20)/t11-/m0/s1.
What are the key properties of (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 347.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137093816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).