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

C23H30Cl2N4O — CID 11328374

IUPAC5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl
InChIInChI=1S/C23H29ClN4O.ClH/c1-5-10-20(17-11-8-7-9-12-17)28(15-6-2)23-25-22(27(3)26-23)19-14-13-18(24)16-21(19)29-4;/h7-9,11-14,16,20H,5-6,10,15H2,1-4H3;1H/t20-;/m0./s1
InChIKeyYZLRSSGTAFCJKJ-BDQAORGHSA-N
MW449.43 g/mol
LogP6.32
Rot. Bonds9

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

5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 11328374) has the molecular formula C23H30Cl2N4O and a molecular weight of 449.43 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
PubChem CID11328374
Molecular FormulaC23H30Cl2N4O
Molecular Weight449.43 g/mol
Exact Mass448.18
IUPAC Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl
InChIInChI=1S/C23H29ClN4O.ClH/c1-5-10-20(17-11-8-7-9-12-17)28(15-6-2)23-25-22(27(3)26-23)19-14-13-18(24)16-21(19)29-4;/h7-9,11-14,16,20H,5-6,10,15H2,1-4H3;1H/t20-;/m0./s1
InChIKeyYZLRSSGTAFCJKJ-BDQAORGHSA-N
XLogP6.32
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(2-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 10250842
3-(1-(4-chlorophenyl)cyclobutyl)-5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10473292
3-(1-(4-chlorophenyl)cyclobutyl)-5-(3-fluoro-4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole
CID 10474399
3-(2,3-Dichlorophenyl)-4-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 16678386
2,5-Bis(4-chlorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3697282
2,5-Bis(4-chlorophenyl)-7-(2-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3810990
5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178281
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-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11236939
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 11305354
5-(4-chloro-2-methoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11306178

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 11328374) is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is YZLRSSGTAFCJKJ-BDQAORGHSA-N. The full InChI is InChI=1S/C23H29ClN4O.ClH/c1-5-10-20(17-11-8-7-9-12-17)28(15-6-2)23-25-22(27(3)26-23)19-14-13-18(24)16-21(19)29-4;/h7-9,11-14,16,20H,5-6,10,15H2,1-4H3;1H/t20-;/m0./s1.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 449.43 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 11328374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).