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

C12H15ClN6 — CID 1474429

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(c3cccc(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C12H15ClN6/c13-9-2-1-3-10(8-9)18-4-6-19(7-5-18)12-15-11(14)16-17-12/h1-3,8H,4-7H2,(H3,14,15,16,17)
InChIKeyTYXDAJJVWKUJGI-UHFFFAOYSA-N
MW278.75 g/mol
LogP1.37
Rot. Bonds2

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

3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 1474429) has the molecular formula C12H15ClN6 and a molecular weight of 278.75 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID1474429
Molecular FormulaC12H15ClN6
Molecular Weight278.75 g/mol
Exact Mass278.10
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCN(c3cccc(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C12H15ClN6/c13-9-2-1-3-10(8-9)18-4-6-19(7-5-18)12-15-11(14)16-17-12/h1-3,8H,4-7H2,(H3,14,15,16,17)
InChIKeyTYXDAJJVWKUJGI-UHFFFAOYSA-N
XLogP1.37
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.75
LogP ≤ 51.37
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)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine (CID 1474429) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCN(c3cccc(Cl)c3)CC2)n[nH]1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is TYXDAJJVWKUJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6/c13-9-2-1-3-10(8-9)18-4-6-19(7-5-18)12-15-11(14)16-17-12/h1-3,8H,4-7H2,(H3,14,15,16,17).
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 278.75 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 1474429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).