[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C21H21ClFN5O — CID 46857896

IUPAC[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-n2nnc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C)cc1Cl
InChIInChI=1S/C21H21ClFN5O/c1-14-3-6-18(13-19(14)22)28-15(2)20(24-25-28)21(29)27-11-9-26(10-12-27)17-7-4-16(23)5-8-17/h3-8,13H,9-12H2,1-2H3
InChIKeyLPZCIGZMILXDOS-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.64
Rot. Bonds3

About [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 46857896) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID46857896
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(-n2nnc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C)cc1Cl
InChIInChI=1S/C21H21ClFN5O/c1-14-3-6-18(13-19(14)22)28-15(2)20(24-25-28)21(29)27-11-9-26(10-12-27)17-7-4-16(23)5-8-17/h3-8,13H,9-12H2,1-2H3
InChIKeyLPZCIGZMILXDOS-UHFFFAOYSA-N
XLogP3.64
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
6-[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174833
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 86928669
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509942
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56551362
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 120817432
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 46857896) is [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is Cc1ccc(-n2nnc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is LPZCIGZMILXDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c1-14-3-6-18(13-19(14)22)28-15(2)20(24-25-28)21(29)27-11-9-26(10-12-27)17-7-4-16(23)5-8-17/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 413.88 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46857896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).