5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride

C24H33ClN4O — CID 70687177

IUPAC5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
InChIInChI=1S/C24H32N4O.ClH/c1-6-11-22(19-12-9-8-10-13-19)28(16-7-2)24-25-23(27(4)26-24)21-15-14-20(29-5)17-18(21)3;/h8-10,12-15,17,22H,6-7,11,16H2,1-5H3;1H/t22-;/m0./s1
InChIKeyOBEAKQXYQPPQNN-FTBISJDPSA-N
MW429.01 g/mol
LogP5.98
Rot. Bonds9

About 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride

5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 70687177) has the molecular formula C24H33ClN4O and a molecular weight of 429.01 g/mol. Its IUPAC name is 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
PubChem CID70687177
Molecular FormulaC24H33ClN4O
Molecular Weight429.01 g/mol
Exact Mass428.23
IUPAC Name5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
InChIInChI=1S/C24H32N4O.ClH/c1-6-11-22(19-12-9-8-10-13-19)28(16-7-2)24-25-23(27(4)26-24)21-15-14-20(29-5)17-18(21)3;/h8-10,12-15,17,22H,6-7,11,16H2,1-5H3;1H/t22-;/m0./s1
InChIKeyOBEAKQXYQPPQNN-FTBISJDPSA-N
XLogP5.98
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.01
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride with MolForge

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Related Compounds

Diphenytriazol
CID 122000
3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
CID 24941247
L 10503
CID 100434
5-(4-methoxyphenyl)-1-(2-phenylethyl)-1H-tetrazole
CID 892565
1-Cyclopentyl-4-{[1-(4-methoxy-benzyl)-1H-tetrazol-5-yl]-phenyl-methyl}-piperazine
CID 6602647
5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178281
5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11236939
[5-(2,4-Dimethoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-[1-(4-fluoro-phenyl)-pentyl]-propyl-amine
CID 11282946
5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
CID 11431638
[5-(2,4-Dimethoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 11441193
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-propyl-[1-(4-trifluoromethyl-phenyl)-propyl]-amine
CID 11442212
(S)-[5-(2-Chloro-4,5-dimethoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine; hydrochloride
CID 11453549

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 70687177) is 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl.
What is the InChIKey of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is OBEAKQXYQPPQNN-FTBISJDPSA-N. The full InChI is InChI=1S/C24H32N4O.ClH/c1-6-11-22(19-12-9-8-10-13-19)28(16-7-2)24-25-23(27(4)26-24)21-15-14-20(29-5)17-18(21)3;/h8-10,12-15,17,22H,6-7,11,16H2,1-5H3;1H/t22-;/m0./s1.
What are the key properties of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 429.01 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2-methylphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 70687177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).