[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone

C20H20ClN5O — CID 20973756

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccc(-n2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nn2)cc1
InChIInChI=1S/C20H20ClN5O/c1-15-5-7-17(8-6-15)26-14-19(22-23-26)20(27)25-11-9-24(10-12-25)18-4-2-3-16(21)13-18/h2-8,13-14H,9-12H2,1H3
InChIKeyUQQBAGNTIZUKED-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.19
Rot. Bonds3

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone (PubChem CID 20973756) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
PubChem CID20973756
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccc(-n2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nn2)cc1
InChIInChI=1S/C20H20ClN5O/c1-15-5-7-17(8-6-15)26-14-19(22-23-26)20(27)25-11-9-24(10-12-25)18-4-2-3-16(21)13-18/h2-8,13-14H,9-12H2,1H3
InChIKeyUQQBAGNTIZUKED-UHFFFAOYSA-N
XLogP3.19
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
CID 155552083
[1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl](4-fluorophenyl)methanone
CID 1480015
[1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl][4-(4-methylpiperazino)phenyl]methanone
CID 1480020
1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-4-(4-methylphenyl)piperazine
CID 24818888
N-(1-cyclohexylpiperidin-4-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 127396636
Tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155517636
Tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155525761
Tert-butyl 4-[1-[4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155530371
1-(4-methylphenyl)-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 162661301
N-((1-benzylpiperidin-4-yl)methyl)-1-(2-chlorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42288352
Methyl-1H-[1,2,3]triazole-4-carboxylic acid (7-chloro-4-oxo-1-phenyl-1,4-dihydro-quinolin-3-ylmethyl)-amide
CID 71217351
[1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-4-yl][4-(4-methylpiperazino)phenyl]methanone
CID 1485783

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone (CID 20973756) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone is Cc1ccc(-n2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)nn2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
The InChIKey is UQQBAGNTIZUKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-15-5-7-17(8-6-15)26-14-19(22-23-26)20(27)25-11-9-24(10-12-25)18-4-2-3-16(21)13-18/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone has a molecular weight of 381.87 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 20973756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).