4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one

C21H30N4O2 — CID 95229112

IUPAC4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCC[C@@H](C)C(=O)N1CCC(c2nn(C)c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C21H30N4O2/c1-4-8-16(2)20(26)24-13-11-18(12-14-24)19-22-23(3)21(27)25(19)15-17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3/t16-/m1/s1
InChIKeyZJKMYHWYERWOPK-MRXNPFEDSA-N
MW370.50 g/mol
LogP2.77
Rot. Bonds6

About 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 95229112) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID95229112
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCC[C@@H](C)C(=O)N1CCC(c2nn(C)c(=O)n2Cc2ccccc2)CC1
InChIInChI=1S/C21H30N4O2/c1-4-8-16(2)20(26)24-13-11-18(12-14-24)19-22-23(3)21(27)25(19)15-17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3/t16-/m1/s1
InChIKeyZJKMYHWYERWOPK-MRXNPFEDSA-N
XLogP2.77
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 95229112) is 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCC[C@@H](C)C(=O)N1CCC(c2nn(C)c(=O)n2Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is ZJKMYHWYERWOPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-4-8-16(2)20(26)24-13-11-18(12-14-24)19-22-23(3)21(27)25(19)15-17-9-6-5-7-10-17/h5-7,9-10,16,18H,4,8,11-15H2,1-3H3/t16-/m1/s1.
What are the key properties of 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 370.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methyl-5-[1-[(2R)-2-methylpentanoyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95229112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).