3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C20H24N4O2 — CID 146113346

IUPAC3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(/C=C/CC(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C20H24N4O2/c1-13-5-7-14(8-6-13)3-2-4-17(25)24-12-11-16(15-9-10-15)18(24)19-21-20(26)23-22-19/h2-3,5-8,15-16,18H,4,9-12H2,1H3,(H2,21,22,23,26)/b3-2+
InChIKeyPEXXJTJGWUZAMY-NSCUHMNNSA-N
MW352.44 g/mol
LogP2.81
Rot. Bonds5

About 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 146113346) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID146113346
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1ccc(/C=C/CC(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C20H24N4O2/c1-13-5-7-14(8-6-13)3-2-4-17(25)24-12-11-16(15-9-10-15)18(24)19-21-20(26)23-22-19/h2-3,5-8,15-16,18H,4,9-12H2,1H3,(H2,21,22,23,26)/b3-2+
InChIKeyPEXXJTJGWUZAMY-NSCUHMNNSA-N
XLogP2.81
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 146113346) is 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is Cc1ccc(/C=C/CC(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PEXXJTJGWUZAMY-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-13-5-7-14(8-6-13)3-2-4-17(25)24-12-11-16(15-9-10-15)18(24)19-21-20(26)23-22-19/h2-3,5-8,15-16,18H,4,9-12H2,1H3,(H2,21,22,23,26)/b3-2+.
What are the key properties of 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 352.44 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 146113346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).