5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride

C24H31Cl2FN4O — CID 11340607

IUPAC5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCC[C@H](c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl
InChIInChI=1S/C24H30ClFN4O.ClH/c1-5-7-8-21(17-9-12-19(26)13-10-17)30(15-6-2)24-27-23(29(3)28-24)20-14-11-18(25)16-22(20)31-4;/h9-14,16,21H,5-8,15H2,1-4H3;1H/t21-;/m1./s1
InChIKeyVOFYECVPKIYSMX-ZMBIFBSDSA-N
MW481.44 g/mol
LogP6.85
Rot. Bonds10

About 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride

5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 11340607) has the molecular formula C24H31Cl2FN4O and a molecular weight of 481.44 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
PubChem CID11340607
Molecular FormulaC24H31Cl2FN4O
Molecular Weight481.44 g/mol
Exact Mass480.19
IUPAC Name5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCC[C@H](c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl
InChIInChI=1S/C24H30ClFN4O.ClH/c1-5-7-8-21(17-9-12-19(26)13-10-17)30(15-6-2)24-27-23(29(3)28-24)20-14-11-18(25)16-22(20)31-4;/h9-14,16,21H,5-8,15H2,1-4H3;1H/t21-;/m1./s1
InChIKeyVOFYECVPKIYSMX-ZMBIFBSDSA-N
XLogP6.85
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride (CID 11340607) is 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride is CCCC[C@H](c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is VOFYECVPKIYSMX-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H30ClFN4O.ClH/c1-5-7-8-21(17-9-12-19(26)13-10-17)30(15-6-2)24-27-23(29(3)28-24)20-14-11-18(25)16-22(20)31-4;/h9-14,16,21H,5-8,15H2,1-4H3;1H/t21-;/m1./s1.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride?
5-(4-chloro-2-methoxyphenyl)-N-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 481.44 g/mol, XLogP of 6.85, 10 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-[(1R)-1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine;hydrochloride is sourced from PubChem (CID 11340607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).