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

C20H29FN6 — CID 76683988

IUPACN-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine
SMILESFc1cccc(-n2cc(NCCN3CCN(C4CCCCC4)CC3)nn2)c1
InChIInChI=1S/C20H29FN6/c21-17-5-4-8-19(15-17)27-16-20(23-24-27)22-9-10-25-11-13-26(14-12-25)18-6-2-1-3-7-18/h4-5,8,15-16,18,22H,1-3,6-7,9-14H2
InChIKeyJOCJKGKYYAFPNY-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.77
Rot. Bonds6

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

N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine (PubChem CID 76683988) has the molecular formula C20H29FN6 and a molecular weight of 372.49 g/mol. Its IUPAC name is N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine.

Molecular Properties

Compound NameN-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine
PubChem CID76683988
Molecular FormulaC20H29FN6
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC NameN-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine
SMILESFc1cccc(-n2cc(NCCN3CCN(C4CCCCC4)CC3)nn2)c1
InChIInChI=1S/C20H29FN6/c21-17-5-4-8-19(15-17)27-16-20(23-24-27)22-9-10-25-11-13-26(14-12-25)18-6-2-1-3-7-18/h4-5,8,15-16,18,22H,1-3,6-7,9-14H2
InChIKeyJOCJKGKYYAFPNY-UHFFFAOYSA-N
XLogP2.77
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.77
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-(3-fluorophenyl)triazol-4-amine?
The IUPAC name of N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine (CID 76683988) is N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine.
What is the SMILES notation for N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine?
The canonical SMILES for N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine is Fc1cccc(-n2cc(NCCN3CCN(C4CCCCC4)CC3)nn2)c1.
What is the InChIKey of N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine?
The InChIKey is JOCJKGKYYAFPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6/c21-17-5-4-8-19(15-17)27-16-20(23-24-27)22-9-10-25-11-13-26(14-12-25)18-6-2-1-3-7-18/h4-5,8,15-16,18,22H,1-3,6-7,9-14H2.
What are the key properties of N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine?
N-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1-(3-fluorophenyl)triazol-4-amine has a molecular weight of 372.49 g/mol, XLogP of 2.77, 6 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-(3-fluorophenyl)triazol-4-amine is sourced from PubChem (CID 76683988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).