5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one

C19H30N6O2 — CID 70708452

IUPAC5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCCCC2c2ccn(C)n2)c(=O)n1CC
InChIInChI=1S/C19H30N6O2/c1-4-6-10-17-21-25(19(27)23(17)5-2)14-18(26)24-12-8-7-9-16(24)15-11-13-22(3)20-15/h11,13,16H,4-10,12,14H2,1-3H3
InChIKeyAHVRXZFLRSNGFP-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.89
Rot. Bonds7

About 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one

5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one (PubChem CID 70708452) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
PubChem CID70708452
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCCCC2c2ccn(C)n2)c(=O)n1CC
InChIInChI=1S/C19H30N6O2/c1-4-6-10-17-21-25(19(27)23(17)5-2)14-18(26)24-12-8-7-9-16(24)15-11-13-22(3)20-15/h11,13,16H,4-10,12,14H2,1-3H3
InChIKeyAHVRXZFLRSNGFP-UHFFFAOYSA-N
XLogP1.89
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one (CID 70708452) is 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one is CCCCc1nn(CC(=O)N2CCCCC2c2ccn(C)n2)c(=O)n1CC.
What is the InChIKey of 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
The InChIKey is AHVRXZFLRSNGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-4-6-10-17-21-25(19(27)23(17)5-2)14-18(26)24-12-8-7-9-16(24)15-11-13-22(3)20-15/h11,13,16H,4-10,12,14H2,1-3H3.
What are the key properties of 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one?
5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one has a molecular weight of 374.49 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-ethyl-2-[2-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70708452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).