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

C23H27Cl2F3N4O — CID 11386549

IUPAC5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C23H26ClF3N4O.ClH/c1-5-13-31(19(6-2)15-7-9-16(10-8-15)23(25,26)27)22-28-21(30(3)29-22)18-12-11-17(24)14-20(18)32-4;/h7-12,14,19H,5-6,13H2,1-4H3;1H/t19-;/m0./s1
InChIKeyKARLXSIODPDOHC-FYZYNONXSA-N
MW503.40 g/mol
LogP6.95
Rot. Bonds8

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

5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 11386549) has the molecular formula C23H27Cl2F3N4O and a molecular weight of 503.40 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
PubChem CID11386549
Molecular FormulaC23H27Cl2F3N4O
Molecular Weight503.40 g/mol
Exact Mass502.15
IUPAC Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C23H26ClF3N4O.ClH/c1-5-13-31(19(6-2)15-7-9-16(10-8-15)23(25,26)27)22-28-21(30(3)29-22)18-12-11-17(24)14-20(18)32-4;/h7-12,14,19H,5-6,13H2,1-4H3;1H/t19-;/m0./s1
InChIKeyKARLXSIODPDOHC-FYZYNONXSA-N
XLogP6.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(7-Chloro-1-methoxynaphthalen-2-yl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11683156
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)-4-methyl-5-(4-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole
CID 11742158
2,5-Bis(4-chlorophenyl)-7-(2-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3810990
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-(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
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-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
CID 11340607

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 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) is 5-(4-chloro-2-methoxyphenyl)-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-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride is CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is KARLXSIODPDOHC-FYZYNONXSA-N. The full InChI is InChI=1S/C23H26ClF3N4O.ClH/c1-5-13-31(19(6-2)15-7-9-16(10-8-15)23(25,26)27)22-28-21(30(3)29-22)18-12-11-17(24)14-20(18)32-4;/h7-12,14,19H,5-6,13H2,1-4H3;1H/t19-;/m0./s1.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride?
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 503.40 g/mol, XLogP of 6.95, 8 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-propyl-N-[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 11386549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).