2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one

C16H15N3O2 — CID 121117153

IUPAC2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccccc2)nc(-c2ccco2)n1C1CC1
InChIInChI=1S/C16H15N3O2/c20-16-18(11-12-5-2-1-3-6-12)17-15(14-7-4-10-21-14)19(16)13-8-9-13/h1-7,10,13H,8-9,11H2
InChIKeyKZKINGUITDQBMY-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.69
Rot. Bonds4

About 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one

2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one (PubChem CID 121117153) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one
PubChem CID121117153
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccccc2)nc(-c2ccco2)n1C1CC1
InChIInChI=1S/C16H15N3O2/c20-16-18(11-12-5-2-1-3-6-12)17-15(14-7-4-10-21-14)19(16)13-8-9-13/h1-7,10,13H,8-9,11H2
InChIKeyKZKINGUITDQBMY-UHFFFAOYSA-N
XLogP2.69
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one (CID 121117153) is 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one is O=c1n(Cc2ccccc2)nc(-c2ccco2)n1C1CC1.
What is the InChIKey of 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one?
The InChIKey is KZKINGUITDQBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-16-18(11-12-5-2-1-3-6-12)17-15(14-7-4-10-21-14)19(16)13-8-9-13/h1-7,10,13H,8-9,11H2.
What are the key properties of 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one?
2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one has a molecular weight of 281.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121117153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).