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

C24H32Cl2N4O2 — CID 11236939

IUPAC5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1.Cl
InChIInChI=1S/C24H31ClN4O2.ClH/c1-6-11-20(17-12-9-8-10-13-17)29(14-7-2)24-26-23(28(3)27-24)18-15-21(30-4)22(31-5)16-19(18)25;/h8-10,12-13,15-16,20H,6-7,11,14H2,1-5H3;1H/t20-;/m0./s1
InChIKeyIUWNWGRVFSARFP-BDQAORGHSA-N
MW479.45 g/mol
LogP6.33
Rot. Bonds10

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

5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 11236939) has the molecular formula C24H32Cl2N4O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
PubChem CID11236939
Molecular FormulaC24H32Cl2N4O2
Molecular Weight479.45 g/mol
Exact Mass478.19
IUPAC Name5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1.Cl
InChIInChI=1S/C24H31ClN4O2.ClH/c1-6-11-20(17-12-9-8-10-13-17)29(14-7-2)24-26-23(28(3)27-24)18-15-21(30-4)22(31-5)16-19(18)25;/h8-10,12-13,15-16,20H,6-7,11,14H2,1-5H3;1H/t20-;/m0./s1
InChIKeyIUWNWGRVFSARFP-BDQAORGHSA-N
XLogP6.33
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 11236939) is 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1.Cl.
What is the InChIKey of 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is IUWNWGRVFSARFP-BDQAORGHSA-N. The full InChI is InChI=1S/C24H31ClN4O2.ClH/c1-6-11-20(17-12-9-8-10-13-17)29(14-7-2)24-26-23(28(3)27-24)18-15-21(30-4)22(31-5)16-19(18)25;/h8-10,12-13,15-16,20H,6-7,11,14H2,1-5H3;1H/t20-;/m0./s1.
What are the key properties of 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 479.45 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4,5-dimethoxyphenyl)-1-methyl-N-[(1S)-1-phenylbutyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 11236939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).