[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride

C22H27ClN4O2 — CID 134131175

IUPAC[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride
SMILESCCCC(CCC)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C22H26N4O2.ClH/c1-3-7-18(8-4-2)22(27)28-25-21(14-26-16-23-15-24-26)20-12-11-17-9-5-6-10-19(17)13-20;/h5-6,9-13,15-16,18H,3-4,7-8,14H2,1-2H3;1H/b25-21+;
InChIKeyXODRMCJCPVMPAJ-JMFMGIQESA-N
MW414.94 g/mol
LogP5.02
Rot. Bonds9

About [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride (PubChem CID 134131175) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride.

Molecular Properties

Compound Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride
PubChem CID134131175
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride
SMILESCCCC(CCC)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl
InChIInChI=1S/C22H26N4O2.ClH/c1-3-7-18(8-4-2)22(27)28-25-21(14-26-16-23-15-24-26)20-12-11-17-9-5-6-10-19(17)13-20;/h5-6,9-13,15-16,18H,3-4,7-8,14H2,1-2H3;1H/b25-21+;
InChIKeyXODRMCJCPVMPAJ-JMFMGIQESA-N
XLogP5.02
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] butanoate
CID 134130140
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylbutanoate;hydrochloride
CID 134130280
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpentanoate;hydrochloride
CID 134130347
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] cyclohexanecarboxylate
CID 134130710
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylbutanoate
CID 134131062
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-methylpropanoate;hydrochloride
CID 134131248
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] pentanoate;hydrochloride
CID 134131334
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 3-methylpentanoate;hydrochloride
CID 134131355
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 4-methylpentanoate;hydrochloride
CID 134131487
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2,2-dimethylpropanoate
CID 134130064
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] propanoate;hydrochloride
CID 134130213
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-phenylacetate;hydrochloride
CID 134130501

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride?
The IUPAC name of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride (CID 134131175) is [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride.
What is the SMILES notation for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride?
The canonical SMILES for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride is CCCC(CCC)C(=O)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1.Cl.
What is the InChIKey of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride?
The InChIKey is XODRMCJCPVMPAJ-JMFMGIQESA-N. The full InChI is InChI=1S/C22H26N4O2.ClH/c1-3-7-18(8-4-2)22(27)28-25-21(14-26-16-23-15-24-26)20-12-11-17-9-5-6-10-19(17)13-20;/h5-6,9-13,15-16,18H,3-4,7-8,14H2,1-2H3;1H/b25-21+;.
What are the key properties of [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride?
[(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-naphthalen-2-yl-2-(1,2,4-triazol-1-yl)ethylidene]amino] 2-propylpentanoate;hydrochloride is sourced from PubChem (CID 134131175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).