[1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride

C20H30Cl3N5 — CID 89350433

IUPAC[1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1(c2cccc(Cl)c2)CCC(N2CCC(n3cncn3)CC2)CC1
InChIInChI=1S/C20H28ClN5.2ClH/c21-17-3-1-2-16(12-17)20(13-22)8-4-18(5-9-20)25-10-6-19(7-11-25)26-15-23-14-24-26;;/h1-3,12,14-15,18-19H,4-11,13,22H2;2*1H
InChIKeyHSQVIMDEIKUTPG-UHFFFAOYSA-N
MW446.85 g/mol
LogP4.25
Rot. Bonds4

About [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride

[1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride (PubChem CID 89350433) has the molecular formula C20H30Cl3N5 and a molecular weight of 446.85 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride
PubChem CID89350433
Molecular FormulaC20H30Cl3N5
Molecular Weight446.85 g/mol
Exact Mass445.16
IUPAC Name[1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1(c2cccc(Cl)c2)CCC(N2CCC(n3cncn3)CC2)CC1
InChIInChI=1S/C20H28ClN5.2ClH/c21-17-3-1-2-16(12-17)20(13-22)8-4-18(5-9-20)25-10-6-19(7-11-25)26-15-23-14-24-26;;/h1-3,12,14-15,18-19H,4-11,13,22H2;2*1H
InChIKeyHSQVIMDEIKUTPG-UHFFFAOYSA-N
XLogP4.25
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride?
The IUPAC name of [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride (CID 89350433) is [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride.
What is the SMILES notation for [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride?
The canonical SMILES for [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride is Cl.Cl.NCC1(c2cccc(Cl)c2)CCC(N2CCC(n3cncn3)CC2)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride?
The InChIKey is HSQVIMDEIKUTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5.2ClH/c21-17-3-1-2-16(12-17)20(13-22)8-4-18(5-9-20)25-10-6-19(7-11-25)26-15-23-14-24-26;;/h1-3,12,14-15,18-19H,4-11,13,22H2;2*1H.
What are the key properties of [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride?
[1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride has a molecular weight of 446.85 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclohexyl]methanamine;dihydrochloride is sourced from PubChem (CID 89350433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).