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

C17H18ClN5O — CID 155513284

IUPAC2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(C3CCCC3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1
InChIInChI=1S/C17H18ClN5O/c18-12-7-3-4-10(8-12)9-13-14(11-5-1-2-6-11)20-17-21-16(19)22-23(17)15(13)24/h3-4,7-8,11H,1-2,5-6,9H2,(H3,19,20,21,22)
InChIKeySSYDLAOTEQIPAM-UHFFFAOYSA-N
MW343.82 g/mol
LogP2.90
Rot. Bonds3

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

2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155513284) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155513284
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNc1nc2nc(C3CCCC3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1
InChIInChI=1S/C17H18ClN5O/c18-12-7-3-4-10(8-12)9-13-14(11-5-1-2-6-11)20-17-21-16(19)22-23(17)15(13)24/h3-4,7-8,11H,1-2,5-6,9H2,(H3,19,20,21,22)
InChIKeySSYDLAOTEQIPAM-UHFFFAOYSA-N
XLogP2.90
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3,4-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-5-butyl-6-[(3-chlorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53389710
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
2-amino-6-[(2,5-dichlorophenyl)methyl]-5-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155513605
2-amino-6-[(3-chlorophenyl)methyl]-5-(2-phenylethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 155522058

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155513284) is 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Nc1nc2nc(C3CCCC3)c(Cc3cccc(Cl)c3)c(=O)n2[nH]1.
What is the InChIKey of 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SSYDLAOTEQIPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-12-7-3-4-10(8-12)9-13-14(11-5-1-2-6-11)20-17-21-16(19)22-23(17)15(13)24/h3-4,7-8,11H,1-2,5-6,9H2,(H3,19,20,21,22).
What are the key properties of 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 343.82 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-chlorophenyl)methyl]-5-cyclopentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155513284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).