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

C24H33ClN4O2 — CID 11178281

IUPAC5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2OC)n(C)n1.Cl
InChIInChI=1S/C24H32N4O2.ClH/c1-6-11-21(18-12-9-8-10-13-18)28(16-7-2)24-25-23(27(3)26-24)20-15-14-19(29-4)17-22(20)30-5;/h8-10,12-15,17,21H,6-7,11,16H2,1-5H3;1H/t21-;/m0./s1
InChIKeyFOHUSGGCULMQCB-BOXHHOBZSA-N
MW445.01 g/mol
LogP5.68
Rot. Bonds10

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

5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 11178281) has the molecular formula C24H33ClN4O2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
PubChem CID11178281
Molecular FormulaC24H33ClN4O2
Molecular Weight445.01 g/mol
Exact Mass444.23
IUPAC Name5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2OC)n(C)n1.Cl
InChIInChI=1S/C24H32N4O2.ClH/c1-6-11-21(18-12-9-8-10-13-18)28(16-7-2)24-25-23(27(3)26-24)20-15-14-19(29-4)17-22(20)30-5;/h8-10,12-15,17,21H,6-7,11,16H2,1-5H3;1H/t21-;/m0./s1
InChIKeyFOHUSGGCULMQCB-BOXHHOBZSA-N
XLogP5.68
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

triazolothiadiazine, 8E
CID 17757135
triazolothiadiazine, 6E
CID 17757133
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,4-dimethoxy-phenyl)-methyl]-4-methyl-piperidine
CID 646517
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylpentyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178740
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine; hydrochloride
CID 11212115
[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-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11328374
(S)-[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine; hydrochloride
CID 11339333
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-propyl)-propyl-amine
CID 11350066
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-ethyl-(1-phenyl-propyl)-amine
CID 11429073
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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 11178281) is 5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-(2,4-dimethoxyphenyl)-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)cc2OC)n(C)n1.Cl.
What is the InChIKey of 5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is FOHUSGGCULMQCB-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H32N4O2.ClH/c1-6-11-21(18-12-9-8-10-13-18)28(16-7-2)24-25-23(27(3)26-24)20-15-14-19(29-4)17-22(20)30-5;/h8-10,12-15,17,21H,6-7,11,16H2,1-5H3;1H/t21-;/m0./s1.
What are the key properties of 5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 445.01 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 11178281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).