4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one

C19H28N4O — CID 56710595

IUPAC4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCNC2)nn(Cc2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C19H28N4O/c1-4-22-18(17-6-5-11-20-12-17)21-23(19(22)24)13-15-7-9-16(10-8-15)14(2)3/h7-10,14,17,20H,4-6,11-13H2,1-3H3
InChIKeySYZIXSPQKSFNRP-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.70
Rot. Bonds5

About 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one

4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 56710595) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID56710595
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCCNC2)nn(Cc2ccc(C(C)C)cc2)c1=O
InChIInChI=1S/C19H28N4O/c1-4-22-18(17-6-5-11-20-12-17)21-23(19(22)24)13-15-7-9-16(10-8-15)14(2)3/h7-10,14,17,20H,4-6,11-13H2,1-3H3
InChIKeySYZIXSPQKSFNRP-UHFFFAOYSA-N
XLogP2.70
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one (CID 56710595) is 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one is CCn1c(C2CCCNC2)nn(Cc2ccc(C(C)C)cc2)c1=O.
What is the InChIKey of 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is SYZIXSPQKSFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-4-22-18(17-6-5-11-20-12-17)21-23(19(22)24)13-15-7-9-16(10-8-15)14(2)3/h7-10,14,17,20H,4-6,11-13H2,1-3H3.
What are the key properties of 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one?
4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 328.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-piperidin-3-yl-2-[(4-propan-2-ylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 56710595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).