5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one

C18H24ClFN4O2 — CID 167496179

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CCN2CCOCC2(C)C)c1=O
InChIInChI=1S/C18H24ClFN4O2/c1-18(2)12-26-10-9-23(18)7-8-24-16(21-22(3)17(24)25)11-13-14(19)5-4-6-15(13)20/h4-6H,7-12H2,1-3H3
InChIKeySWRWWZARBJLQTA-UHFFFAOYSA-N
MW382.87 g/mol
LogP2.08
Rot. Bonds5

About 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one

5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 167496179) has the molecular formula C18H24ClFN4O2 and a molecular weight of 382.87 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID167496179
Molecular FormulaC18H24ClFN4O2
Molecular Weight382.87 g/mol
Exact Mass382.16
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(Cc2c(F)cccc2Cl)n(CCN2CCOCC2(C)C)c1=O
InChIInChI=1S/C18H24ClFN4O2/c1-18(2)12-26-10-9-23(18)7-8-24-16(21-22(3)17(24)25)11-13-14(19)5-4-6-15(13)20/h4-6H,7-12H2,1-3H3
InChIKeySWRWWZARBJLQTA-UHFFFAOYSA-N
XLogP2.08
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-4-(2-hydroxyethyl)-2-methyl-1,2,4-triazol-3-one
CID 167496199
N-[2-(2-chloro-6-fluorophenyl)ethanimidoyl]-N-[2-(3,3-dimethylmorpholin-4-yl)ethyl]formamide;N-(2-cyclohexylethanimidoyl)-N-[(2-methyl-3-pyridinyl)methyl]formamide;ethane;bis(N-methylmethanamine)
CID 167496160
3-[(2-chloro-6-fluorophenyl)methyl]-4-(methoxymethyl)-1,2,4-oxadiazol-5-one
CID 135369026
3-[(2-chloro-6-fluorophenyl)methyl]-4-(2-methylpropyl)-1,2,4-oxadiazol-5-one
CID 135371362
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,3,3-trifluoropropyl)-1,2,4-triazol-3-one
CID 175547921
5-[(2-chloro-6-fluorophenyl)methyl]-4-[(4,4-difluorocyclohexyl)methyl]-2-(2,2-difluoroethyl)-1,2,4-triazol-3-one
CID 171482317
3-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-fluorocyclohexyl)methyl]-1,2,4-oxadiazol-5-one
CID 142465600
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-5-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135369021
3-[(2-chloro-6-fluorophenyl)methyl]-4-ethyl-1,2,4-triazole
CID 115394879
3-[(2-chloro-6-fluorophenyl)methyl]-4-(pyrimidin-2-ylmethyl)-1,2,4-oxadiazol-5-one
CID 135368934
9-[(2-chloro-6-fluorophenyl)methyl]-6-oxa-9-azaspiro[3.6]decane
CID 86771401
3-[(2-chloro-6-fluorophenyl)methyl]-4-(cyclohexylmethyl)-1,2,4-oxadiazol-5-one
CID 135368878

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one (CID 167496179) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(Cc2c(F)cccc2Cl)n(CCN2CCOCC2(C)C)c1=O.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is SWRWWZARBJLQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4O2/c1-18(2)12-26-10-9-23(18)7-8-24-16(21-22(3)17(24)25)11-13-14(19)5-4-6-15(13)20/h4-6H,7-12H2,1-3H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one?
5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 382.87 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4-[2-(3,3-dimethylmorpholin-4-yl)ethyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167496179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).