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

C13H17ClN6 — CID 13267642

IUPAC3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3cccc(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C13H17ClN6/c14-11-3-1-2-10(8-11)9-19-4-6-20(7-5-19)13-16-12(15)17-18-13/h1-3,8H,4-7,9H2,(H3,15,16,17,18)
InChIKeyPJUHINLYVCINHT-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.36
Rot. Bonds3

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

3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 13267642) has the molecular formula C13H17ClN6 and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID13267642
Molecular FormulaC13H17ClN6
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC Name3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(Cc3cccc(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C13H17ClN6/c14-11-3-1-2-10(8-11)9-19-4-6-20(7-5-19)13-16-12(15)17-18-13/h1-3,8H,4-7,9H2,(H3,15,16,17,18)
InChIKeyPJUHINLYVCINHT-UHFFFAOYSA-N
XLogP1.36
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 13267642) is 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(Cc3cccc(Cl)c3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PJUHINLYVCINHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6/c14-11-3-1-2-10(8-11)9-19-4-6-20(7-5-19)13-16-12(15)17-18-13/h1-3,8H,4-7,9H2,(H3,15,16,17,18).
What are the key properties of 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 292.77 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 13267642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).