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

C18H25ClN6 — CID 155515495

IUPAC3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CCCC(c4ccc(Cl)cc4)C3)CC2)n[nH]1
InChIInChI=1S/C18H25ClN6/c19-15-5-3-13(4-6-15)14-2-1-9-25(12-14)16-7-10-24(11-8-16)18-21-17(20)22-23-18/h3-6,14,16H,1-2,7-12H2,(H3,20,21,22,23)
InChIKeyGGDCCIUNJVQZKW-UHFFFAOYSA-N
MW360.89 g/mol
LogP2.89
Rot. Bonds3

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

3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 155515495) has the molecular formula C18H25ClN6 and a molecular weight of 360.89 g/mol. Its IUPAC name is 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID155515495
Molecular FormulaC18H25ClN6
Molecular Weight360.89 g/mol
Exact Mass360.18
IUPAC Name3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(N3CCCC(c4ccc(Cl)cc4)C3)CC2)n[nH]1
InChIInChI=1S/C18H25ClN6/c19-15-5-3-13(4-6-15)14-2-1-9-25(12-14)16-7-10-24(11-8-16)18-21-17(20)22-23-18/h3-6,14,16H,1-2,7-12H2,(H3,20,21,22,23)
InChIKeyGGDCCIUNJVQZKW-UHFFFAOYSA-N
XLogP2.89
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 155515495) is 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(N3CCCC(c4ccc(Cl)cc4)C3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is GGDCCIUNJVQZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6/c19-15-5-3-13(4-6-15)14-2-1-9-25(12-14)16-7-10-24(11-8-16)18-21-17(20)22-23-18/h3-6,14,16H,1-2,7-12H2,(H3,20,21,22,23).
What are the key properties of 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 360.89 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-chlorophenyl)piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 155515495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).