1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

C20H25N7O — CID 97188321

About 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one

1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 97188321) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
• PubChem CID: 97188321
• Molecular Formula: C20H25N7O
• Molecular Weight: 379.47 g/mol
• Exact Mass: 379.21
• IUPAC Name: 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
• SMILES: Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)CCc2cccnc2)C1
• InChI: InChI=1S/C20H25N7O/c1-25-18(14-26-11-9-22-15-26)23-24-20(25)17-5-3-10-27(13-17)19(28)7-6-16-4-2-8-21-12-16/h2,4,8-9,11-12,15,17H,3,5-7,10,13-14H2,1H3/t17-/m0/s1
• InChIKey: RNJHUZPLFDCRAP-KRWDZBQOSA-N
• XLogP: 1.79
• TPSA: 81.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.47
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one (CID 97188321) is 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one.

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

The canonical SMILES for 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)CCc2cccnc2)C1.

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

The InChIKey is RNJHUZPLFDCRAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N7O/c1-25-18(14-26-11-9-22-15-26)23-24-20(25)17-5-3-10-27(13-17)19(28)7-6-16-4-2-8-21-12-16/h2,4,8-9,11-12,15,17H,3,5-7,10,13-14H2,1H3/t17-/m0/s1.

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

1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 379.47 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 97188321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).