5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine

C25H24N4O2 — CID 73058267

IUPAC5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine
SMILESCc1ccc(-c2cnnc(N3CCC(c4cccc(OCc5ccccc5)c4)C3)n2)o1
InChIInChI=1S/C25H24N4O2/c1-18-10-11-24(31-18)23-15-26-28-25(27-23)29-13-12-21(16-29)20-8-5-9-22(14-20)30-17-19-6-3-2-4-7-19/h2-11,14-15,21H,12-13,16-17H2,1H3
InChIKeyVVYVJRGYGKMYHQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.01
Rot. Bonds6

About 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine

5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine (PubChem CID 73058267) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine
PubChem CID73058267
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine
SMILESCc1ccc(-c2cnnc(N3CCC(c4cccc(OCc5ccccc5)c4)C3)n2)o1
InChIInChI=1S/C25H24N4O2/c1-18-10-11-24(31-18)23-15-26-28-25(27-23)29-13-12-21(16-29)20-8-5-9-22(14-20)30-17-19-6-3-2-4-7-19/h2-11,14-15,21H,12-13,16-17H2,1H3
InChIKeyVVYVJRGYGKMYHQ-UHFFFAOYSA-N
XLogP5.01
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine?
The IUPAC name of 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine (CID 73058267) is 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine?
The canonical SMILES for 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine is Cc1ccc(-c2cnnc(N3CCC(c4cccc(OCc5ccccc5)c4)C3)n2)o1.
What is the InChIKey of 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine?
The InChIKey is VVYVJRGYGKMYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-18-10-11-24(31-18)23-15-26-28-25(27-23)29-13-12-21(16-29)20-8-5-9-22(14-20)30-17-19-6-3-2-4-7-19/h2-11,14-15,21H,12-13,16-17H2,1H3.
What are the key properties of 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine?
5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine has a molecular weight of 412.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine is sourced from PubChem (CID 73058267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).