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

C16H18ClN5O — CID 53389710

IUPAC2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C16H18ClN5O/c1-2-3-7-13-12(9-10-5-4-6-11(17)8-10)14(23)22-16(19-13)20-15(18)21-22/h4-6,8H,2-3,7,9H2,1H3,(H3,18,19,20,21)
InChIKeyCOTMDVGGTIZRGD-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.59
Rot. Bonds5

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

2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53389710) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53389710
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C16H18ClN5O/c1-2-3-7-13-12(9-10-5-4-6-11(17)8-10)14(23)22-16(19-13)20-15(18)21-22/h4-6,8H,2-3,7,9H2,1H3,(H3,18,19,20,21)
InChIKeyCOTMDVGGTIZRGD-UHFFFAOYSA-N
XLogP2.59
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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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-5-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389902
2-amino-6-[(2,3-dichlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 145996522
2-amino-6-[(3-bromo-4-chlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155491018
2-amino-6-[(3,4-dichlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155554273
2-amino-6-[(3-chlorophenyl)methyl]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389636
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
6-Benzyl-2-(4-chlorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 2029494

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53389710) is 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCc1nc2nc(N)[nH]n2c(=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is COTMDVGGTIZRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-2-3-7-13-12(9-10-5-4-6-11(17)8-10)14(23)22-16(19-13)20-15(18)21-22/h4-6,8H,2-3,7,9H2,1H3,(H3,18,19,20,21).
What are the key properties of 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 331.81 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53389710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).