[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C20H23N7O — CID 50929301

IUPAC[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C20H23N7O/c1-14-6-7-16(13-15(14)2)22-19-18(23-25-24-19)20(28)27-11-9-26(10-12-27)17-5-3-4-8-21-17/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyBRKOHJNYUONKPJ-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.52
Rot. Bonds4

About [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 50929301) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID50929301
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3ccccn3)CC2)cc1C
InChIInChI=1S/C20H23N7O/c1-14-6-7-16(13-15(14)2)22-19-18(23-25-24-19)20(28)27-11-9-26(10-12-27)17-5-3-4-8-21-17/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyBRKOHJNYUONKPJ-UHFFFAOYSA-N
XLogP2.52
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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-(4-methylphenyl)piperazin-1-yl]methanone
CID 50929310
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone
CID 50929299
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
2-(2-methoxy-4,5-dimethylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767938
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
N-(3,4-dimethylphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109286623
N-(3,4-dimethylphenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923910
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 55331030
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
(6,7-dimethyl-3-propan-2-yloxyquinoxalin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 50779913
[2-(2,6-dimethylanilino)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174568

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 50929301) is [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3ccccn3)CC2)cc1C.
What is the InChIKey of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BRKOHJNYUONKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-14-6-7-16(13-15(14)2)22-19-18(23-25-24-19)20(28)27-11-9-26(10-12-27)17-5-3-4-8-21-17/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 377.45 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylanilino)-2H-triazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 50929301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).