1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine

C21H33FN6 — CID 130183590

IUPAC1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine
SMILESCCCC(CCC)N1CCN(CCNc2cn(-c3cccc(F)c3)nn2)CC1
InChIInChI=1S/C21H33FN6/c1-3-6-19(7-4-2)27-14-12-26(13-15-27)11-10-23-21-17-28(25-24-21)20-9-5-8-18(22)16-20/h5,8-9,16-17,19,23H,3-4,6-7,10-15H2,1-2H3
InChIKeyRRBJRKASQJJLNN-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.40
Rot. Bonds10

About 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine

1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine (PubChem CID 130183590) has the molecular formula C21H33FN6 and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine
PubChem CID130183590
Molecular FormulaC21H33FN6
Molecular Weight388.54 g/mol
Exact Mass388.28
IUPAC Name1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine
SMILESCCCC(CCC)N1CCN(CCNc2cn(-c3cccc(F)c3)nn2)CC1
InChIInChI=1S/C21H33FN6/c1-3-6-19(7-4-2)27-14-12-26(13-15-27)11-10-23-21-17-28(25-24-21)20-9-5-8-18(22)16-20/h5,8-9,16-17,19,23H,3-4,6-7,10-15H2,1-2H3
InChIKeyRRBJRKASQJJLNN-UHFFFAOYSA-N
XLogP3.40
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine?
The IUPAC name of 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine (CID 130183590) is 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine?
The canonical SMILES for 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine is CCCC(CCC)N1CCN(CCNc2cn(-c3cccc(F)c3)nn2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine?
The InChIKey is RRBJRKASQJJLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6/c1-3-6-19(7-4-2)27-14-12-26(13-15-27)11-10-23-21-17-28(25-24-21)20-9-5-8-18(22)16-20/h5,8-9,16-17,19,23H,3-4,6-7,10-15H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine?
1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine has a molecular weight of 388.54 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-[2-(4-heptan-4-ylpiperazin-1-yl)ethyl]triazol-4-amine is sourced from PubChem (CID 130183590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).