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

C20H17N3O2 — CID 121117066

IUPAC4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccc3ccccc23)nc(-c2ccco2)n1C1CC1
InChIInChI=1S/C20H17N3O2/c24-20-22(13-15-7-3-6-14-5-1-2-8-17(14)15)21-19(18-9-4-12-25-18)23(20)16-10-11-16/h1-9,12,16H,10-11,13H2
InChIKeyVLPDGEHKPYQWGW-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.84
Rot. Bonds4

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

4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one (PubChem CID 121117066) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one
PubChem CID121117066
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2cccc3ccccc23)nc(-c2ccco2)n1C1CC1
InChIInChI=1S/C20H17N3O2/c24-20-22(13-15-7-3-6-14-5-1-2-8-17(14)15)21-19(18-9-4-12-25-18)23(20)16-10-11-16/h1-9,12,16H,10-11,13H2
InChIKeyVLPDGEHKPYQWGW-UHFFFAOYSA-N
XLogP3.84
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one (CID 121117066) is 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one is O=c1n(Cc2cccc3ccccc23)nc(-c2ccco2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one?
The InChIKey is VLPDGEHKPYQWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-20-22(13-15-7-3-6-14-5-1-2-8-17(14)15)21-19(18-9-4-12-25-18)23(20)16-10-11-16/h1-9,12,16H,10-11,13H2.
What are the key properties of 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one?
4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one has a molecular weight of 331.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(furan-2-yl)-2-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121117066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).