2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride

C19H29ClN6O3 — CID 119445229

IUPAC2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride
SMILESCOCCOc1ccc(-n2nc(C)c(C(=O)NCCN3CCNCC3)n2)cc1.Cl
InChIInChI=1S/C19H28N6O3.ClH/c1-15-18(19(26)21-9-12-24-10-7-20-8-11-24)23-25(22-15)16-3-5-17(6-4-16)28-14-13-27-2;/h3-6,20H,7-14H2,1-2H3,(H,21,26);1H
InChIKeyPVBAYAUWMHOAIA-UHFFFAOYSA-N
MW424.93 g/mol
LogP0.66
Rot. Bonds9

About 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride

2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119445229) has the molecular formula C19H29ClN6O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride
PubChem CID119445229
Molecular FormulaC19H29ClN6O3
Molecular Weight424.93 g/mol
Exact Mass424.20
IUPAC Name2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride
SMILESCOCCOc1ccc(-n2nc(C)c(C(=O)NCCN3CCNCC3)n2)cc1.Cl
InChIInChI=1S/C19H28N6O3.ClH/c1-15-18(19(26)21-9-12-24-10-7-20-8-11-24)23-25(22-15)16-3-5-17(6-4-16)28-14-13-27-2;/h3-6,20H,7-14H2,1-2H3,(H,21,26);1H
InChIKeyPVBAYAUWMHOAIA-UHFFFAOYSA-N
XLogP0.66
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methoxyethoxy)phenyl]-N,5-dimethyl-N-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119441481
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120655467
4-(2-methoxyethoxy)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392575
3-(2-methoxyethoxy)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119444759
N-(2-amino-2-ethylbutyl)-2-[4-(2-methoxyethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 119640067
2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-methylpiperidin-3-yl)triazole-4-carboxamide
CID 120573390
1-(4-methoxyphenyl)-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445642
4-[2-(diethylamino)ethoxy]-N-(2-piperazin-1-ylethyl)benzamide
CID 119448581
3-(4-fluorophenoxy)-N-(2-piperazin-1-ylethyl)propanamide
CID 119445997
4-(4-ethoxyphenoxy)-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119445383
5-methyl-N-(2-piperazin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119446433
3,5-dimethyl-1-phenyl-N-(2-piperazin-1-ylethyl)pyrazole-4-carboxamide
CID 119444997

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride (CID 119445229) is 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride is COCCOc1ccc(-n2nc(C)c(C(=O)NCCN3CCNCC3)n2)cc1.Cl.
What is the InChIKey of 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is PVBAYAUWMHOAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3.ClH/c1-15-18(19(26)21-9-12-24-10-7-20-8-11-24)23-25(22-15)16-3-5-17(6-4-16)28-14-13-27-2;/h3-6,20H,7-14H2,1-2H3,(H,21,26);1H.
What are the key properties of 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride?
2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 424.93 g/mol, XLogP of 0.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethoxy)phenyl]-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119445229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).