3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine

C23H31FN6O3 — CID 58975991

IUPAC3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)CCCOc1c(OC)cc(Nc2nc(N)n(-c3ccccc3F)n2)cc1OC
InChIInChI=1S/C23H31FN6O3/c1-5-29(6-2)12-9-13-33-21-19(31-3)14-16(15-20(21)32-4)26-23-27-22(25)30(28-23)18-11-8-7-10-17(18)24/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3,(H3,25,26,27,28)
InChIKeySLRCURSLQSXRCS-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.86
Rot. Bonds12

About 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine

3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58975991) has the molecular formula C23H31FN6O3 and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58975991
Molecular FormulaC23H31FN6O3
Molecular Weight458.54 g/mol
Exact Mass458.24
IUPAC Name3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)CCCOc1c(OC)cc(Nc2nc(N)n(-c3ccccc3F)n2)cc1OC
InChIInChI=1S/C23H31FN6O3/c1-5-29(6-2)12-9-13-33-21-19(31-3)14-16(15-20(21)32-4)26-23-27-22(25)30(28-23)18-11-8-7-10-17(18)24/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3,(H3,25,26,27,28)
InChIKeySLRCURSLQSXRCS-UHFFFAOYSA-N
XLogP3.86
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine (CID 58975991) is 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine is CCN(CC)CCCOc1c(OC)cc(Nc2nc(N)n(-c3ccccc3F)n2)cc1OC.
What is the InChIKey of 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is SLRCURSLQSXRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O3/c1-5-29(6-2)12-9-13-33-21-19(31-3)14-16(15-20(21)32-4)26-23-27-22(25)30(28-23)18-11-8-7-10-17(18)24/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3,(H3,25,26,27,28).
What are the key properties of 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine?
3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 458.54 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[3-(diethylamino)propoxy]-3,5-dimethoxyphenyl]-1-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58975991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).