3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C14H13ClN4O — CID 167462230

IUPAC3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(CCc3ccc(Cl)cc3)n12
InChIInChI=1S/C14H13ClN4O/c1-9-8-13(20)16-14-18-17-12(19(9)14)7-4-10-2-5-11(15)6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,16,18,20)
InChIKeyRCZKPVCMCBZEOW-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.16
Rot. Bonds3

About 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462230) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462230
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(CCc3ccc(Cl)cc3)n12
InChIInChI=1S/C14H13ClN4O/c1-9-8-13(20)16-14-18-17-12(19(9)14)7-4-10-2-5-11(15)6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,16,18,20)
InChIKeyRCZKPVCMCBZEOW-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]propanamide
CID 135400063
3-(4-chlorophenyl)-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-7(8H)-one
CID 135496469
N-[2-(4-chlorophenyl)-5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pentanamide
CID 135448486
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-phenyl-1H-pyrimidin-6-one
CID 162652155
7-Amino-2-(4-chlorophenyl)[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one
CID 135633641
N-[5-(4-chlorobenzyl)-4H-1,2,4-triazol-3-yl]propanamide
CID 53015131
N-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 53015135
ethyl 2-[5-(4-chlorophenyl)-6-cyano-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl]acetate
CID 178290822
1-ethyl-4-methylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462222
1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462241
3-(2-phenylethyl)-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462252
ethylbenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462266

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462230) is 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc(CCc3ccc(Cl)cc3)n12.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is RCZKPVCMCBZEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-9-8-13(20)16-14-18-17-12(19(9)14)7-4-10-2-5-11(15)6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,16,18,20).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 288.74 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).