2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H14IN5O — CID 155562719

IUPAC2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(C3CC3)c(Cc3cccc(I)c3)c(=O)n2[nH]1
InChIInChI=1S/C15H14IN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
InChIKeyBZABVFPPOIWHIE-UHFFFAOYSA-N
MW407.22 g/mol
LogP2.07
Rot. Bonds3

About 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155562719) has the molecular formula C15H14IN5O and a molecular weight of 407.22 g/mol. Its IUPAC name is 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155562719
Molecular FormulaC15H14IN5O
Molecular Weight407.22 g/mol
Exact Mass407.02
IUPAC Name2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(C3CC3)c(Cc3cccc(I)c3)c(=O)n2[nH]1
InChIInChI=1S/C15H14IN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20)
InChIKeyBZABVFPPOIWHIE-UHFFFAOYSA-N
XLogP2.07
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Benzyl-5-Chloro[1,2,4]triazolo[1,5-A]pyrimidin-7(3h)-One
CID 53338871
2-amino-6-[(3-bromophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155554106
2-phenethyl-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 935179
2-amino-6-[(3-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389637
2-amino-6-[(3-chlorophenyl)methyl]-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389641
6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389660
2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopropyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389845
2-amino-6-[(3-chlorophenyl)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389980
N-(7-hydroxy-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-phenylpropanamide
CID 661836
2-amino-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
CID 681947
5-methyl-6-[(E)-3-phenyl-2-propenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 1474418
6-benzyl-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1830568

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155562719) is 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Nc1nc2nc(C3CC3)c(Cc3cccc(I)c3)c(=O)n2[nH]1.
What is the InChIKey of 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BZABVFPPOIWHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN5O/c16-10-3-1-2-8(6-10)7-11-12(9-4-5-9)18-15-19-14(17)20-21(15)13(11)22/h1-3,6,9H,4-5,7H2,(H3,17,18,19,20).
What are the key properties of 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 407.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-cyclopropyl-6-[(3-iodophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155562719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).