(7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C14H12I2N4O2 — CID 137155953

IUPAC(7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESC=CCOc1c(I)cc([C@H]2CC(=O)Nc3ncnn32)cc1I
InChIInChI=1S/C14H12I2N4O2/c1-2-3-22-13-9(15)4-8(5-10(13)16)11-6-12(21)19-14-17-7-18-20(11)14/h2,4-5,7,11H,1,3,6H2,(H,17,18,19,21)/t11-/m1/s1
InChIKeySBQUMCMWTQYJGR-LLVKDONJSA-N
MW522.08 g/mol
LogP2.98
Rot. Bonds4

About (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137155953) has the molecular formula C14H12I2N4O2 and a molecular weight of 522.08 g/mol. Its IUPAC name is (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137155953
Molecular FormulaC14H12I2N4O2
Molecular Weight522.08 g/mol
Exact Mass521.90
IUPAC Name(7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESC=CCOc1c(I)cc([C@H]2CC(=O)Nc3ncnn32)cc1I
InChIInChI=1S/C14H12I2N4O2/c1-2-3-22-13-9(15)4-8(5-10(13)16)11-6-12(21)19-14-17-7-18-20(11)14/h2,4-5,7,11H,1,3,6H2,(H,17,18,19,21)/t11-/m1/s1
InChIKeySBQUMCMWTQYJGR-LLVKDONJSA-N
XLogP2.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.08
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-(3,5-dibromo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129596
(7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094325
(7S)-7-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093669
(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094305
(7S)-7-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042744
(7R)-7-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137168200
(7S)-7-[4-(2-phenoxyethoxy)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094232
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
(7R)-7-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094062
(7S)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137168354
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
(7S)-7-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094031

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137155953) is (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is C=CCOc1c(I)cc([C@H]2CC(=O)Nc3ncnn32)cc1I.
What is the InChIKey of (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is SBQUMCMWTQYJGR-LLVKDONJSA-N. The full InChI is InChI=1S/C14H12I2N4O2/c1-2-3-22-13-9(15)4-8(5-10(13)16)11-6-12(21)19-14-17-7-18-20(11)14/h2,4-5,7,11H,1,3,6H2,(H,17,18,19,21)/t11-/m1/s1.
What are the key properties of (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 522.08 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3,5-diiodo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137155953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).