[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone

C22H25ClN6O — CID 50929299

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone
SMILESCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C
InChIInChI=1S/C22H25ClN6O/c1-14-5-7-18(12-16(14)3)24-21-20(25-27-26-21)22(30)29-10-8-28(9-11-29)19-13-17(23)6-4-15(19)2/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,26,27)
InChIKeyLEANRTGKEUVBSU-UHFFFAOYSA-N
MW424.94 g/mol
LogP4.09
Rot. Bonds4

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone (PubChem CID 50929299) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone
PubChem CID50929299
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone
SMILESCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C
InChIInChI=1S/C22H25ClN6O/c1-14-5-7-18(12-16(14)3)24-21-20(25-27-26-21)22(30)29-10-8-28(9-11-29)19-13-17(23)6-4-15(19)2/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,26,27)
InChIKeyLEANRTGKEUVBSU-UHFFFAOYSA-N
XLogP4.09
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone with MolForge

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Related Compounds

[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone
CID 50929310
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 50929302
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 50929301
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(5-methyl-4-nitro-1,2-oxazol-3-yl)methanone
CID 20864755
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 137147424
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339596
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 20906605
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone (CID 50929299) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone is Cc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone?
The InChIKey is LEANRTGKEUVBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c1-14-5-7-18(12-16(14)3)24-21-20(25-27-26-21)22(30)29-10-8-28(9-11-29)19-13-17(23)6-4-15(19)2/h4-7,12-13H,8-11H2,1-3H3,(H2,24,25,26,27).
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone has a molecular weight of 424.94 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone is sourced from PubChem (CID 50929299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).