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

C24H30ClF3N4O — CID 11431638

IUPAC5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCN(c1nc(-c2ccc(OC)cc2C)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H29F3N4O.ClH/c1-6-14-31(21(7-2)17-8-10-18(11-9-17)24(25,26)27)23-28-22(30(4)29-23)20-13-12-19(32-5)15-16(20)3;/h8-13,15,21H,6-7,14H2,1-5H3;1H/t21-;/m0./s1
InChIKeyWLOJDBFNLUWUFV-BOXHHOBZSA-N
MW482.98 g/mol
LogP6.61
Rot. Bonds8

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

5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 11431638) has the molecular formula C24H30ClF3N4O and a molecular weight of 482.98 g/mol. Its IUPAC name is 5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
PubChem CID11431638
Molecular FormulaC24H30ClF3N4O
Molecular Weight482.98 g/mol
Exact Mass482.21
IUPAC Name5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCN(c1nc(-c2ccc(OC)cc2C)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C24H29F3N4O.ClH/c1-6-14-31(21(7-2)17-8-10-18(11-9-17)24(25,26)27)23-28-22(30(4)29-23)20-13-12-19(32-5)15-16(20)3;/h8-13,15,21H,6-7,14H2,1-5H3;1H/t21-;/m0./s1
InChIKeyWLOJDBFNLUWUFV-BOXHHOBZSA-N
XLogP6.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
CID 24941247
3-(1-Methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11199934
4-Methyl-3-[2-(trifluoromethoxy)phenyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11625219
5-(4-methoxyphenyl)-1-(2-phenylethyl)-1H-tetrazole
CID 892565
5-(2,4-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11178281
[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-propyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
CID 11341065
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
CID 11386549
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-propyl-[1-(4-trifluoromethyl-phenyl)-propyl]-amine
CID 11442212
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine
CID 44388393
[5-(4-Methoxy-2-methyl-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-pentyl)-propyl-amine
CID 44388403
[5-(4-Chloro-2-methoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-propyl-[1-(4-trifluoromethyl-phenyl)-propyl]-amine
CID 44388407

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 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) is 5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride is CCCN(c1nc(-c2ccc(OC)cc2C)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is WLOJDBFNLUWUFV-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H29F3N4O.ClH/c1-6-14-31(21(7-2)17-8-10-18(11-9-17)24(25,26)27)23-28-22(30(4)29-23)20-13-12-19(32-5)15-16(20)3;/h8-13,15,21H,6-7,14H2,1-5H3;1H/t21-;/m0./s1.
What are the key properties of 5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride?
5-(4-methoxy-2-methylphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 482.98 g/mol, XLogP of 6.61, 8 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-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 11431638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).