3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride

C15H22Cl4N6 — CID 122602571

IUPAC3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
SMILESCl.Cl.Nc1nc(N2CCC(CNCc3ccc(Cl)c(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C15H20Cl2N6.2ClH/c16-12-2-1-11(7-13(12)17)9-19-8-10-3-5-23(6-4-10)15-20-14(18)21-22-15;;/h1-2,7,10,19H,3-6,8-9H2,(H3,18,20,21,22);2*1H
InChIKeyFHYZOIAQXVQHAC-UHFFFAOYSA-N
MW428.20 g/mol
LogP3.54
Rot. Bonds5

About 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride

3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride (PubChem CID 122602571) has the molecular formula C15H22Cl4N6 and a molecular weight of 428.20 g/mol. Its IUPAC name is 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride.

Molecular Properties

Compound Name3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
PubChem CID122602571
Molecular FormulaC15H22Cl4N6
Molecular Weight428.20 g/mol
Exact Mass426.07
IUPAC Name3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride
SMILESCl.Cl.Nc1nc(N2CCC(CNCc3ccc(Cl)c(Cl)c3)CC2)n[nH]1
InChIInChI=1S/C15H20Cl2N6.2ClH/c16-12-2-1-11(7-13(12)17)9-19-8-10-3-5-23(6-4-10)15-20-14(18)21-22-15;;/h1-2,7,10,19H,3-6,8-9H2,(H3,18,20,21,22);2*1H
InChIKeyFHYZOIAQXVQHAC-UHFFFAOYSA-N
XLogP3.54
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride?
The IUPAC name of 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride (CID 122602571) is 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride.
What is the SMILES notation for 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride?
The canonical SMILES for 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride is Cl.Cl.Nc1nc(N2CCC(CNCc3ccc(Cl)c(Cl)c3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride?
The InChIKey is FHYZOIAQXVQHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N6.2ClH/c16-12-2-1-11(7-13(12)17)9-19-8-10-3-5-23(6-4-10)15-20-14(18)21-22-15;;/h1-2,7,10,19H,3-6,8-9H2,(H3,18,20,21,22);2*1H.
What are the key properties of 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride?
3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride has a molecular weight of 428.20 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3,4-dichlorophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;dihydrochloride is sourced from PubChem (CID 122602571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).