3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

C13H16ClFN6 — CID 14450384

IUPAC3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n[nH]1
InChIInChI=1S/C13H16ClFN6/c14-11-7-10(15)2-1-9(11)8-20-3-5-21(6-4-20)13-17-12(16)18-19-13/h1-2,7H,3-6,8H2,(H3,16,17,18,19)
InChIKeyQUESAOMNSHRBBX-UHFFFAOYSA-N
MW310.76 g/mol
LogP1.50
Rot. Bonds3

About 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 14450384) has the molecular formula C13H16ClFN6 and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID14450384
Molecular FormulaC13H16ClFN6
Molecular Weight310.76 g/mol
Exact Mass310.11
IUPAC Name3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n[nH]1
InChIInChI=1S/C13H16ClFN6/c14-11-7-10(15)2-1-9(11)8-20-3-5-21(6-4-20)13-17-12(16)18-19-13/h1-2,7H,3-6,8H2,(H3,16,17,18,19)
InChIKeyQUESAOMNSHRBBX-UHFFFAOYSA-N
XLogP1.50
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 14450384) is 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is QUESAOMNSHRBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN6/c14-11-7-10(15)2-1-9(11)8-20-3-5-21(6-4-20)13-17-12(16)18-19-13/h1-2,7H,3-6,8H2,(H3,16,17,18,19).
What are the key properties of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 310.76 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 14450384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).