3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine

C24H31N5 — CID 142004087

IUPAC3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine
SMILESCc1nnc(Cc2ccccc2)n1C1CCN(CCC(N)c2ccccc2)CC1
InChIInChI=1S/C24H31N5/c1-19-26-27-24(18-20-8-4-2-5-9-20)29(19)22-12-15-28(16-13-22)17-14-23(25)21-10-6-3-7-11-21/h2-11,22-23H,12-18,25H2,1H3
InChIKeyWSFOQTIANFRURE-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.90
Rot. Bonds7

About 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine

3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine (PubChem CID 142004087) has the molecular formula C24H31N5 and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine
PubChem CID142004087
Molecular FormulaC24H31N5
Molecular Weight389.55 g/mol
Exact Mass389.26
IUPAC Name3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine
SMILESCc1nnc(Cc2ccccc2)n1C1CCN(CCC(N)c2ccccc2)CC1
InChIInChI=1S/C24H31N5/c1-19-26-27-24(18-20-8-4-2-5-9-20)29(19)22-12-15-28(16-13-22)17-14-23(25)21-10-6-3-7-11-21/h2-11,22-23H,12-18,25H2,1H3
InChIKeyWSFOQTIANFRURE-UHFFFAOYSA-N
XLogP3.90
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine?
The IUPAC name of 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine (CID 142004087) is 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine.
What is the SMILES notation for 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine?
The canonical SMILES for 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine is Cc1nnc(Cc2ccccc2)n1C1CCN(CCC(N)c2ccccc2)CC1.
What is the InChIKey of 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine?
The InChIKey is WSFOQTIANFRURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5/c1-19-26-27-24(18-20-8-4-2-5-9-20)29(19)22-12-15-28(16-13-22)17-14-23(25)21-10-6-3-7-11-21/h2-11,22-23H,12-18,25H2,1H3.
What are the key properties of 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine?
3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine has a molecular weight of 389.55 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzyl-5-methyl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylpropan-1-amine is sourced from PubChem (CID 142004087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).