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

C23H29ClN4O — CID 11212114

IUPAC5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C23H29ClN4O/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/t20-/m0/s1
InChIKeyGUXOKTNDTLBAEY-FQEVSTJZSA-N
MW412.97 g/mol
LogP5.90
Rot. Bonds9

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

5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11212114) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 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.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine
PubChem CID11212114
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C23H29ClN4O/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/t20-/m0/s1
InChIKeyGUXOKTNDTLBAEY-FQEVSTJZSA-N
XLogP5.90
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.97
LogP ≤ 55.90
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
9-Chloro-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[1,5-d][1,4]benzoxazepine
CID 58204526
2-(4-Chlorophenyl)-5-(4-fluorophenyl)-7-(4-methoxyphenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3429958
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

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?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine (CID 11212114) is 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine.
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?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine is CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is GUXOKTNDTLBAEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29ClN4O/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/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?
5-(4-chloro-2-methoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 412.97 g/mol, XLogP of 5.90, 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 is sourced from PubChem (CID 11212114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).