2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine

C16H22N6O — CID 155965979

IUPAC2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine
SMILESCCn1ccc(Cc2nc(-c3ccoc3)nn2CCN(C)C)n1
InChIInChI=1S/C16H22N6O/c1-4-21-7-5-14(18-21)11-15-17-16(13-6-10-23-12-13)19-22(15)9-8-20(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3
InChIKeyDYOABFXKOTTWJP-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.91
Rot. Bonds7

About 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine

2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine (PubChem CID 155965979) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine
PubChem CID155965979
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine
SMILESCCn1ccc(Cc2nc(-c3ccoc3)nn2CCN(C)C)n1
InChIInChI=1S/C16H22N6O/c1-4-21-7-5-14(18-21)11-15-17-16(13-6-10-23-12-13)19-22(15)9-8-20(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3
InChIKeyDYOABFXKOTTWJP-UHFFFAOYSA-N
XLogP1.91
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine (CID 155965979) is 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine is CCn1ccc(Cc2nc(-c3ccoc3)nn2CCN(C)C)n1.
What is the InChIKey of 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is DYOABFXKOTTWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-4-21-7-5-14(18-21)11-15-17-16(13-6-10-23-12-13)19-22(15)9-8-20(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3.
What are the key properties of 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine?
2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 314.39 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-ethylpyrazol-3-yl)methyl]-3-(furan-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 155965979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).