1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine

C23H29FN6O2 — CID 58976671

IUPAC1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccc3F)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C23H29FN6O2/c1-31-21-16-17(10-11-20(21)32-15-7-14-29-12-5-2-6-13-29)26-23-27-22(25)30(28-23)19-9-4-3-8-18(19)24/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H3,25,26,27,28)
InChIKeyAKSYTAKQBCHDHX-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.00
Rot. Bonds9

About 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976671) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID58976671
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3ccccc3F)n2)ccc1OCCCN1CCCCC1
InChIInChI=1S/C23H29FN6O2/c1-31-21-16-17(10-11-20(21)32-15-7-14-29-12-5-2-6-13-29)26-23-27-22(25)30(28-23)19-9-4-3-8-18(19)24/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H3,25,26,27,28)
InChIKeyAKSYTAKQBCHDHX-UHFFFAOYSA-N
XLogP4.00
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 58976671) is 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3ccccc3F)n2)ccc1OCCCN1CCCCC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is AKSYTAKQBCHDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-31-21-16-17(10-11-20(21)32-15-7-14-29-12-5-2-6-13-29)26-23-27-22(25)30(28-23)19-9-4-3-8-18(19)24/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H3,25,26,27,28).
What are the key properties of 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 440.52 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-N-[3-methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).