1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol

C20H37N5O — CID 70758600

IUPAC1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
SMILESCn1c(CN2CCC(O)CC2)nnc1C1CCCN(CCC(C)(C)C)C1
InChIInChI=1S/C20H37N5O/c1-20(2,3)9-13-24-10-5-6-16(14-24)19-22-21-18(23(19)4)15-25-11-7-17(26)8-12-25/h16-17,26H,5-15H2,1-4H3
InChIKeyXSQGRLOGIIACDP-UHFFFAOYSA-N
MW363.55 g/mol
LogP2.39
Rot. Bonds5

About 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol

1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (PubChem CID 70758600) has the molecular formula C20H37N5O and a molecular weight of 363.55 g/mol. Its IUPAC name is 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
PubChem CID70758600
Molecular FormulaC20H37N5O
Molecular Weight363.55 g/mol
Exact Mass363.30
IUPAC Name1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
SMILESCn1c(CN2CCC(O)CC2)nnc1C1CCCN(CCC(C)(C)C)C1
InChIInChI=1S/C20H37N5O/c1-20(2,3)9-13-24-10-5-6-16(14-24)19-22-21-18(23(19)4)15-25-11-7-17(26)8-12-25/h16-17,26H,5-15H2,1-4H3
InChIKeyXSQGRLOGIIACDP-UHFFFAOYSA-N
XLogP2.39
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (CID 70758600) is 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is Cn1c(CN2CCC(O)CC2)nnc1C1CCCN(CCC(C)(C)C)C1.
What is the InChIKey of 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The InChIKey is XSQGRLOGIIACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O/c1-20(2,3)9-13-24-10-5-6-16(14-24)19-22-21-18(23(19)4)15-25-11-7-17(26)8-12-25/h16-17,26H,5-15H2,1-4H3.
What are the key properties of 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol has a molecular weight of 363.55 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-(3,3-dimethylbutyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 70758600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).