N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine

C21H31FN6 — CID 76684563

IUPACN-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine
SMILESFc1ccc(Cn2cc(NCCN3CCN(C4CCCCC4)CC3)nn2)cc1
InChIInChI=1S/C21H31FN6/c22-19-8-6-18(7-9-19)16-28-17-21(24-25-28)23-10-11-26-12-14-27(15-13-26)20-4-2-1-3-5-20/h6-9,17,20,23H,1-5,10-16H2
InChIKeyRDKRGWPIEAXSGU-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.83
Rot. Bonds7

About N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine

N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine (PubChem CID 76684563) has the molecular formula C21H31FN6 and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound NameN-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine
PubChem CID76684563
Molecular FormulaC21H31FN6
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC NameN-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine
SMILESFc1ccc(Cn2cc(NCCN3CCN(C4CCCCC4)CC3)nn2)cc1
InChIInChI=1S/C21H31FN6/c22-19-8-6-18(7-9-19)16-28-17-21(24-25-28)23-10-11-26-12-14-27(15-13-26)20-4-2-1-3-5-20/h6-9,17,20,23H,1-5,10-16H2
InChIKeyRDKRGWPIEAXSGU-UHFFFAOYSA-N
XLogP2.83
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine?
The IUPAC name of N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine (CID 76684563) is N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine.
What is the SMILES notation for N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine?
The canonical SMILES for N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine is Fc1ccc(Cn2cc(NCCN3CCN(C4CCCCC4)CC3)nn2)cc1.
What is the InChIKey of N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine?
The InChIKey is RDKRGWPIEAXSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6/c22-19-8-6-18(7-9-19)16-28-17-21(24-25-28)23-10-11-26-12-14-27(15-13-26)20-4-2-1-3-5-20/h6-9,17,20,23H,1-5,10-16H2.
What are the key properties of N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine?
N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine has a molecular weight of 386.52 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-[(4-fluorophenyl)methyl]triazol-4-amine is sourced from PubChem (CID 76684563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).