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

C24H30ClFN4O — CID 11305354

IUPAC5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCCC(c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C24H30ClFN4O/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
InChIKeySYBPBURKXDRONN-UHFFFAOYSA-N
MW444.98 g/mol
LogP6.43
Rot. Bonds10

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

5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine (PubChem CID 11305354) has the molecular formula C24H30ClFN4O and a molecular weight of 444.98 g/mol. Its IUPAC name is 5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine
PubChem CID11305354
Molecular FormulaC24H30ClFN4O
Molecular Weight444.98 g/mol
Exact Mass444.21
IUPAC Name5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine
SMILESCCCCC(c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1
InChIInChI=1S/C24H30ClFN4O/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
InChIKeySYBPBURKXDRONN-UHFFFAOYSA-N
XLogP6.43
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.98
LogP ≤ 56.43
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-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine (CID 11305354) is 5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine is CCCCC(c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.
What is the InChIKey of 5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine?
The InChIKey is SYBPBURKXDRONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O/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.
What are the key properties of 5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine?
5-(4-chloro-2-methoxyphenyl)-N-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine has a molecular weight of 444.98 g/mol, XLogP of 6.43, 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-[1-(4-fluorophenyl)pentyl]-1-methyl-N-propyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11305354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).