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

C18H29N7O — CID 70731238

IUPAC1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
SMILESCn1c(CN2CCC(O)CC2)nnc1C1CCN(Cc2cnc[nH]2)CC1
InChIInChI=1S/C18H29N7O/c1-23-17(12-25-8-4-16(26)5-9-25)21-22-18(23)14-2-6-24(7-3-14)11-15-10-19-13-20-15/h10,13-14,16,26H,2-9,11-12H2,1H3,(H,19,20)
InChIKeyCQVLCURANWOXIJ-UHFFFAOYSA-N
MW359.48 g/mol
LogP0.87
Rot. Bonds5

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

1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (PubChem CID 70731238) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
PubChem CID70731238
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
SMILESCn1c(CN2CCC(O)CC2)nnc1C1CCN(Cc2cnc[nH]2)CC1
InChIInChI=1S/C18H29N7O/c1-23-17(12-25-8-4-16(26)5-9-25)21-22-18(23)14-2-6-24(7-3-14)11-15-10-19-13-20-15/h10,13-14,16,26H,2-9,11-12H2,1H3,(H,19,20)
InChIKeyCQVLCURANWOXIJ-UHFFFAOYSA-N
XLogP0.87
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (CID 70731238) is 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is Cn1c(CN2CCC(O)CC2)nnc1C1CCN(Cc2cnc[nH]2)CC1.
What is the InChIKey of 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
The InChIKey is CQVLCURANWOXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O/c1-23-17(12-25-8-4-16(26)5-9-25)21-22-18(23)14-2-6-24(7-3-14)11-15-10-19-13-20-15/h10,13-14,16,26H,2-9,11-12H2,1H3,(H,19,20).
What are the key properties of 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?
1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol has a molecular weight of 359.48 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 70731238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).