2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one

C10H11IN4O — CID 171513603

IUPAC2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one
SMILESC=CCC(C)c1cc2nc(I)nn2c(=O)[nH]1
InChIInChI=1S/C10H11IN4O/c1-3-4-6(2)7-5-8-13-9(11)14-15(8)10(16)12-7/h3,5-6H,1,4H2,2H3,(H,12,16)
InChIKeyFXQUPIMFDABKIU-UHFFFAOYSA-N
MW330.13 g/mol
LogP1.70
Rot. Bonds3

About 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one

2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one (PubChem CID 171513603) has the molecular formula C10H11IN4O and a molecular weight of 330.13 g/mol. Its IUPAC name is 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one.

Molecular Properties

Compound Name2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one
PubChem CID171513603
Molecular FormulaC10H11IN4O
Molecular Weight330.13 g/mol
Exact Mass330.00
IUPAC Name2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one
SMILESC=CCC(C)c1cc2nc(I)nn2c(=O)[nH]1
InChIInChI=1S/C10H11IN4O/c1-3-4-6(2)7-5-8-13-9(11)14-15(8)10(16)12-7/h3,5-6H,1,4H2,2H3,(H,12,16)
InChIKeyFXQUPIMFDABKIU-UHFFFAOYSA-N
XLogP1.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one?
The IUPAC name of 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one (CID 171513603) is 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one.
What is the SMILES notation for 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one?
The canonical SMILES for 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one is C=CCC(C)c1cc2nc(I)nn2c(=O)[nH]1.
What is the InChIKey of 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one?
The InChIKey is FXQUPIMFDABKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN4O/c1-3-4-6(2)7-5-8-13-9(11)14-15(8)10(16)12-7/h3,5-6H,1,4H2,2H3,(H,12,16).
What are the key properties of 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one?
2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one has a molecular weight of 330.13 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-7-pent-4-en-2-yl-6H-[1,2,4]triazolo[1,5-c]pyrimidin-5-one is sourced from PubChem (CID 171513603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).