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

C18H29N7O — CID 95873103

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

1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (PubChem CID 95873103) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
• PubChem CID: 95873103
• Molecular Formula: C18H29N7O
• Molecular Weight: 359.48 g/mol
• Exact Mass: 359.24
• IUPAC Name: 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
• SMILES: Cn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(Cc2cnc[nH]2)C1
• InChI: InChI=1S/C18H29N7O/c1-23-17(12-24-7-4-16(26)5-8-24)21-22-18(23)14-3-2-6-25(10-14)11-15-9-19-13-20-15/h9,13-14,16,26H,2-8,10-12H2,1H3,(H,19,20)/t14-/m0/s1
• InChIKey: MDFWCJVCESQWJJ-AWEZNQCLSA-N
• XLogP: 0.87
• TPSA: 86.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.48
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol (CID 95873103) is 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is Cn1c(CN2CCC(O)CC2)nnc1[C@H]1CCCN(Cc2cnc[nH]2)C1.

What is the InChIKey of 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?

The InChIKey is MDFWCJVCESQWJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N7O/c1-23-17(12-24-7-4-16(26)5-8-24)21-22-18(23)14-3-2-6-25(10-14)11-15-9-19-13-20-15/h9,13-14,16,26H,2-8,10-12H2,1H3,(H,19,20)/t14-/m0/s1.

What are the key properties of 1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol?

1-[[5-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-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-[(3S)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 95873103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).