5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C17H21N9O2 — CID 56703636

IUPAC5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cn3nnnc3N)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H21N9O2/c1-23-17(28)26(13-5-3-2-4-6-13)15(20-23)12-7-9-24(10-8-12)14(27)11-25-16(18)19-21-22-25/h2-6,12H,7-11H2,1H3,(H2,18,19,22)
InChIKeyYNZSGCAVKWEQJO-UHFFFAOYSA-N
MW383.42 g/mol
LogP-0.45
Rot. Bonds4

About 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 56703636) has the molecular formula C17H21N9O2 and a molecular weight of 383.42 g/mol. Its IUPAC name is 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID56703636
Molecular FormulaC17H21N9O2
Molecular Weight383.42 g/mol
Exact Mass383.18
IUPAC Name5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)Cn3nnnc3N)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H21N9O2/c1-23-17(28)26(13-5-3-2-4-6-13)15(20-23)12-7-9-24(10-8-12)14(27)11-25-16(18)19-21-22-25/h2-6,12H,7-11H2,1H3,(H2,18,19,22)
InChIKeyYNZSGCAVKWEQJO-UHFFFAOYSA-N
XLogP-0.45
TPSA129.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 56703636) is 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)Cn3nnnc3N)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is YNZSGCAVKWEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N9O2/c1-23-17(28)26(13-5-3-2-4-6-13)15(20-23)12-7-9-24(10-8-12)14(27)11-25-16(18)19-21-22-25/h2-6,12H,7-11H2,1H3,(H2,18,19,22).
What are the key properties of 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 383.42 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(5-aminotetrazol-1-yl)acetyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56703636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).