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

C22H22N8O2 — CID 90540322

IUPAC2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N8O2/c1-27-22(32)30(18-7-3-2-4-8-18)20(24-27)16-10-12-28(13-11-16)21(31)17-6-5-9-19(14-17)29-15-23-25-26-29/h2-9,14-16H,10-13H2,1H3
InChIKeyBZRWQJRLQRTITL-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.57
Rot. Bonds4

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

2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 90540322) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID90540322
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H22N8O2/c1-27-22(32)30(18-7-3-2-4-8-18)20(24-27)16-10-12-28(13-11-16)21(31)17-6-5-9-19(14-17)29-15-23-25-26-29/h2-9,14-16H,10-13H2,1H3
InChIKeyBZRWQJRLQRTITL-UHFFFAOYSA-N
XLogP1.57
TPSA103.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 90540322) is 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3cccc(-n4cnnn4)c3)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is BZRWQJRLQRTITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-27-22(32)30(18-7-3-2-4-8-18)20(24-27)16-10-12-28(13-11-16)21(31)17-6-5-9-19(14-17)29-15-23-25-26-29/h2-9,14-16H,10-13H2,1H3.
What are the key properties of 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 430.47 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 90540322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).