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

C17H24N10O — CID 97207435

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

1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one (PubChem CID 97207435) has the molecular formula C17H24N10O and a molecular weight of 384.45 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-(5-methyltetrazol-1-yl)propan-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-(5-methyltetrazol-1-yl)propan-1-one
• PubChem CID: 97207435
• Molecular Formula: C17H24N10O
• Molecular Weight: 384.45 g/mol
• Exact Mass: 384.21
• IUPAC Name: 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
• SMILES: Cc1nnnn1CCC(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)C1
• InChI: InChI=1S/C17H24N10O/c1-13-19-22-23-27(13)8-5-16(28)26-7-3-4-14(10-26)17-21-20-15(24(17)2)11-25-9-6-18-12-25/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3/t14-/m0/s1
• InChIKey: YKUQFGRLMFDQET-AWEZNQCLSA-N
• XLogP: 0.15
• TPSA: 112.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.45
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(5-methyltetrazol-1-yl)propan-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-(5-methyltetrazol-1-yl)propan-1-one (CID 97207435) is 1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-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-(5-methyltetrazol-1-yl)propan-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-(5-methyltetrazol-1-yl)propan-1-one is Cc1nnnn1CCC(=O)N1CCC[C@H](c2nnc(Cn3ccnc3)n2C)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-(5-methyltetrazol-1-yl)propan-1-one?

The InChIKey is YKUQFGRLMFDQET-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N10O/c1-13-19-22-23-27(13)8-5-16(28)26-7-3-4-14(10-26)17-21-20-15(24(17)2)11-25-9-6-18-12-25/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3/t14-/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-(5-methyltetrazol-1-yl)propan-1-one?

1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one has a molecular weight of 384.45 g/mol, XLogP of 0.15, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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-(5-methyltetrazol-1-yl)propan-1-one is sourced from PubChem (CID 97207435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).