5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride

C23H26Cl3FN4O — CID 10185353

IUPAC5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCN(c1nc(C2CC2)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](COC)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H25Cl2FN4O.ClH/c1-3-12-29(21(14-31-2)15-6-9-18(26)10-7-15)23-27-22(16-4-5-16)30(28-23)20-11-8-17(24)13-19(20)25;/h6-11,13,16,21H,3-5,12,14H2,1-2H3;1H/t21-;/m0./s1
InChIKeyHWQKGVPWMDGCTJ-BOXHHOBZSA-N
MW499.85 g/mol
LogP6.62
Rot. Bonds9

About 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride

5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 10185353) has the molecular formula C23H26Cl3FN4O and a molecular weight of 499.85 g/mol. Its IUPAC name is 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
PubChem CID10185353
Molecular FormulaC23H26Cl3FN4O
Molecular Weight499.85 g/mol
Exact Mass498.12
IUPAC Name5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCN(c1nc(C2CC2)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](COC)c1ccc(F)cc1.Cl
InChIInChI=1S/C23H25Cl2FN4O.ClH/c1-3-12-29(21(14-31-2)15-6-9-18(26)10-7-15)23-27-22(16-4-5-16)30(28-23)20-11-8-17(24)13-19(20)25;/h6-11,13,16,21H,3-5,12,14H2,1-2H3;1H/t21-;/m0./s1
InChIKeyHWQKGVPWMDGCTJ-BOXHHOBZSA-N
XLogP6.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.85
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 10185353) is 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is CCCN(c1nc(C2CC2)n(-c2ccc(Cl)cc2Cl)n1)[C@@H](COC)c1ccc(F)cc1.Cl.
What is the InChIKey of 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is HWQKGVPWMDGCTJ-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H25Cl2FN4O.ClH/c1-3-12-29(21(14-31-2)15-6-9-18(26)10-7-15)23-27-22(16-4-5-16)30(28-23)20-11-8-17(24)13-19(20)25;/h6-11,13,16,21H,3-5,12,14H2,1-2H3;1H/t21-;/m0./s1.
What are the key properties of 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 499.85 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(2,4-dichlorophenyl)-N-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 10185353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).