5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C18H18ClN5O2 — CID 53156620

IUPAC5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2nn(CC(=O)N3CCCC3)c(=O)n2c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H18ClN5O2/c1-12-9-15-21-23(11-16(25)22-7-2-3-8-22)18(26)24(15)17(20-12)13-5-4-6-14(19)10-13/h4-6,9-10H,2-3,7-8,11H2,1H3
InChIKeyIFTCMVWMMAACME-UHFFFAOYSA-N
MW371.83 g/mol
LogP2.14
Rot. Bonds3

About 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 53156620) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID53156620
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2nn(CC(=O)N3CCCC3)c(=O)n2c(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H18ClN5O2/c1-12-9-15-21-23(11-16(25)22-7-2-3-8-22)18(26)24(15)17(20-12)13-5-4-6-14(19)10-13/h4-6,9-10H,2-3,7-8,11H2,1H3
InChIKeyIFTCMVWMMAACME-UHFFFAOYSA-N
XLogP2.14
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156653
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
CID 56528726
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
5-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95099046
2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53156606
N-(3-methoxyphenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156563
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 53156568
1-(azepan-1-yl)-3-[2-(3-chlorophenyl)benzimidazol-1-yl]propan-1-one
CID 17002094
N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 50927002
N-cyclopentyl-2-[5-(4-methoxyphenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156634
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]benzimidazol-1-one
CID 16676033
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 53156630

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 53156620) is 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc2nn(CC(=O)N3CCCC3)c(=O)n2c(-c2cccc(Cl)c2)n1.
What is the InChIKey of 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IFTCMVWMMAACME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-12-9-15-21-23(11-16(25)22-7-2-3-8-22)18(26)24(15)17(20-12)13-5-4-6-14(19)10-13/h4-6,9-10H,2-3,7-8,11H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 371.83 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 53156620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).