(2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride

C45H49ClN6O — CID 161250078

IUPAC(2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride
SMILESCCCC(=O)/N=C(\C)c1ccc2ccccc2c1.CCCc1nc(-c2ccc3ccccc3c2)nn1-c1ccccc1C.Cc1ccccc1NN.Cl
InChIInChI=1S/C22H21N3.C16H17NO.C7H10N2.ClH/c1-3-8-21-23-22(24-25(21)20-12-7-4-9-16(20)2)19-14-13-17-10-5-6-11-18(17)15-19;1-3-6-16(18)17-12(2)14-10-9-13-7-4-5-8-15(13)11-14;1-6-4-2-3-5-7(6)9-8;/h4-7,9-15H,3,8H2,1-2H3;4-5,7-11H,3,6H2,1-2H3;2-5,9H,8H2,1H3;1H/b;17-12+;;
InChIKeyQYAIKWSNYZKRHE-QQINVZSISA-N
MW725.38 g/mol
LogP11.03
Rot. Bonds8

About (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride

(2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride (PubChem CID 161250078) has the molecular formula C45H49ClN6O and a molecular weight of 725.38 g/mol. Its IUPAC name is (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride.

Molecular Properties

Compound Name(2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride
PubChem CID161250078
Molecular FormulaC45H49ClN6O
Molecular Weight725.38 g/mol
Exact Mass724.37
IUPAC Name(2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride
SMILESCCCC(=O)/N=C(\C)c1ccc2ccccc2c1.CCCc1nc(-c2ccc3ccccc3c2)nn1-c1ccccc1C.Cc1ccccc1NN.Cl
InChIInChI=1S/C22H21N3.C16H17NO.C7H10N2.ClH/c1-3-8-21-23-22(24-25(21)20-12-7-4-9-16(20)2)19-14-13-17-10-5-6-11-18(17)15-19;1-3-6-16(18)17-12(2)14-10-9-13-7-4-5-8-15(13)11-14;1-6-4-2-3-5-7(6)9-8;/h4-7,9-15H,3,8H2,1-2H3;4-5,7-11H,3,6H2,1-2H3;2-5,9H,8H2,1H3;1H/b;17-12+;;
InChIKeyQYAIKWSNYZKRHE-QQINVZSISA-N
XLogP11.03
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.38
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-phenyl-5-propyl-1,2,4-triazole
CID 71073515
1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazole
CID 140601903
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
N-(2-methylphenyl)naphthalene-2-carboxamide
CID 790563
4-[1-(2-methylphenyl)-5-[(2-oxopyrrolidin-1-yl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 72848168
N-(1-naphthalen-2-ylethylideneamino)-2-pyridin-2-ylsulfanylacetamide
CID 948086
N-[2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 756282
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 42735561
N,N'-bis[(Z)-1-naphthalen-2-ylethylideneamino]nonanediamide
CID 92652613
N,N'-bis(1-naphthalen-2-ylethylideneamino)octanediamide
CID 4172674
1-(2-methylphenyl)-5-(4-methylphenyl)-N-phenyl-1,2,4-triazole-3-carboxamide
CID 14904628
2,2-bis(4-methylphenyl)-1-naphthalen-2-ylethanone
CID 56956568

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride?
The IUPAC name of (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride (CID 161250078) is (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride.
What is the SMILES notation for (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride?
The canonical SMILES for (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride is CCCC(=O)/N=C(\C)c1ccc2ccccc2c1.CCCc1nc(-c2ccc3ccccc3c2)nn1-c1ccccc1C.Cc1ccccc1NN.Cl.
What is the InChIKey of (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride?
The InChIKey is QYAIKWSNYZKRHE-QQINVZSISA-N. The full InChI is InChI=1S/C22H21N3.C16H17NO.C7H10N2.ClH/c1-3-8-21-23-22(24-25(21)20-12-7-4-9-16(20)2)19-14-13-17-10-5-6-11-18(17)15-19;1-3-6-16(18)17-12(2)14-10-9-13-7-4-5-8-15(13)11-14;1-6-4-2-3-5-7(6)9-8;/h4-7,9-15H,3,8H2,1-2H3;4-5,7-11H,3,6H2,1-2H3;2-5,9H,8H2,1H3;1H/b;17-12+;;.
What are the key properties of (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride?
(2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride has a molecular weight of 725.38 g/mol, XLogP of 11.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)hydrazine;1-(2-methylphenyl)-3-naphthalen-2-yl-5-propyl-1,2,4-triazole;N-(1-naphthalen-2-ylethylidene)butanamide;hydrochloride is sourced from PubChem (CID 161250078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).