6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H18ClN5O — CID 142496513

IUPAC6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C)c(N3CC[C@@H](c4ccc(Cl)cc4)C3)c(=O)n2[nH]1
InChIInChI=1S/C17H18ClN5O/c1-10-15(16(24)23-17(19-10)20-11(2)21-23)22-8-7-13(9-22)12-3-5-14(18)6-4-12/h3-6,13H,7-9H2,1-2H3,(H,19,20,21)/t13-/m1/s1
InChIKeyJEXNLIXLTHUZJF-CYBMUJFWSA-N
MW343.82 g/mol
LogP2.68
Rot. Bonds2

About 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 142496513) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID142496513
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C)c(N3CC[C@@H](c4ccc(Cl)cc4)C3)c(=O)n2[nH]1
InChIInChI=1S/C17H18ClN5O/c1-10-15(16(24)23-17(19-10)20-11(2)21-23)22-8-7-13(9-22)12-3-5-14(18)6-4-12/h3-6,13H,7-9H2,1-2H3,(H,19,20,21)/t13-/m1/s1
InChIKeyJEXNLIXLTHUZJF-CYBMUJFWSA-N
XLogP2.68
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-[(4-chlorophenyl)methoxy]piperidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 142496543
3-(4-chlorophenyl)-1-cyclopropylpyrrolidine
CID 171633097
2-[3-(4-chlorophenyl)pyrrolidin-1-yl]pyrimidine-5-sulfonamide
CID 167892118
1-(4-chlorophenyl)-2-[4-(1-phenylpyrrolidin-3-yl)phenyl]ethanone
CID 58315701
2-butyl-5-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197878
[4-methyl-2-(3-phenylpyrrolidin-1-yl)-1,3-thiazol-5-yl]methanol
CID 62780508
1-[4-(4-chlorophenyl)piperidin-1-yl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 166250034
5-cyclobutyl-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53390256
[3-(4-chlorophenyl)pyrrolidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 75497061
N-[3-chloro-2-methyl-4-(3-phenylpyrrolidin-1-yl)quinolin-6-yl]benzamide;hydrochloride
CID 142764266
3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine
CID 84610999
6-(4-chlorophenyl)-2-methyl-7,8-dihydro-6H-quinolin-5-one
CID 144855646

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 142496513) is 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(C)c(N3CC[C@@H](c4ccc(Cl)cc4)C3)c(=O)n2[nH]1.
What is the InChIKey of 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JEXNLIXLTHUZJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-10-15(16(24)23-17(19-10)20-11(2)21-23)22-8-7-13(9-22)12-3-5-14(18)6-4-12/h3-6,13H,7-9H2,1-2H3,(H,19,20,21)/t13-/m1/s1.
What are the key properties of 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 343.82 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]-2,5-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 142496513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).