1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]

C16H20N4O — CID 154743570

IUPAC1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCCn1c(C)nnc1N1CCC2(C1)OCc1ccccc12
InChIInChI=1S/C16H20N4O/c1-3-20-12(2)17-18-15(20)19-9-8-16(11-19)14-7-5-4-6-13(14)10-21-16/h4-7H,3,8-11H2,1-2H3
InChIKeyDHZTYWBUNIHNDW-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.24
Rot. Bonds2

About 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]

1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] (PubChem CID 154743570) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine].

Molecular Properties

Compound Name1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
PubChem CID154743570
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]
SMILESCCn1c(C)nnc1N1CCC2(C1)OCc1ccccc12
InChIInChI=1S/C16H20N4O/c1-3-20-12(2)17-18-15(20)19-9-8-16(11-19)14-7-5-4-6-13(14)10-21-16/h4-7H,3,8-11H2,1-2H3
InChIKeyDHZTYWBUNIHNDW-UHFFFAOYSA-N
XLogP2.24
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The IUPAC name of 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] (CID 154743570) is 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine].
What is the SMILES notation for 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The canonical SMILES for 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] is CCn1c(C)nnc1N1CCC2(C1)OCc1ccccc12.
What is the InChIKey of 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
The InChIKey is DHZTYWBUNIHNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-3-20-12(2)17-18-15(20)19-9-8-16(11-19)14-7-5-4-6-13(14)10-21-16/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]?
1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] has a molecular weight of 284.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)spiro[1H-2-benzofuran-3,3'-pyrrolidine] is sourced from PubChem (CID 154743570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).