5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine

C21H25ClN4O — CID 11429073

IUPAC5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine
SMILESCCC(c1ccccc1)N(CC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C21H25ClN4O/c1-5-18(15-10-8-7-9-11-15)26(6-2)21-23-20(25(3)24-21)17-13-12-16(22)14-19(17)27-4/h7-14,18H,5-6H2,1-4H3
InChIKeyOLYQYJXFTWCVNZ-UHFFFAOYSA-N
MW384.91 g/mol
LogP5.12
Rot. Bonds7

About 5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine

5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine (PubChem CID 11429073) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine
PubChem CID11429073
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine
SMILESCCC(c1ccccc1)N(CC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C21H25ClN4O/c1-5-18(15-10-8-7-9-11-15)26(6-2)21-23-20(25(3)24-21)17-13-12-16(22)14-19(17)27-4/h7-14,18H,5-6H2,1-4H3
InChIKeyOLYQYJXFTWCVNZ-UHFFFAOYSA-N
XLogP5.12
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.12
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)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine (CID 11429073) is 5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine is CCC(c1ccccc1)N(CC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine?
The InChIKey is OLYQYJXFTWCVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-5-18(15-10-8-7-9-11-15)26(6-2)21-23-20(25(3)24-21)17-13-12-16(22)14-19(17)27-4/h7-14,18H,5-6H2,1-4H3.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine?
5-(4-chloro-2-methoxyphenyl)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine has a molecular weight of 384.91 g/mol, XLogP of 5.12, 7 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)-N-ethyl-1-methyl-N-(1-phenylpropyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 11429073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).