3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol

C18H18N4O2 — CID 73053897

IUPAC3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol
SMILESCc1ccc(-c2cnnc(N3CCC(c4cccc(O)c4)C3)n2)o1
InChIInChI=1S/C18H18N4O2/c1-12-5-6-17(24-12)16-10-19-21-18(20-16)22-8-7-14(11-22)13-3-2-4-15(23)9-13/h2-6,9-10,14,23H,7-8,11H2,1H3
InChIKeyCEKCCSRAHAIJQX-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.14
Rot. Bonds3

About 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol

3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol (PubChem CID 73053897) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol.

Molecular Properties

Compound Name3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol
PubChem CID73053897
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol
SMILESCc1ccc(-c2cnnc(N3CCC(c4cccc(O)c4)C3)n2)o1
InChIInChI=1S/C18H18N4O2/c1-12-5-6-17(24-12)16-10-19-21-18(20-16)22-8-7-14(11-22)13-3-2-4-15(23)9-13/h2-6,9-10,14,23H,7-8,11H2,1H3
InChIKeyCEKCCSRAHAIJQX-UHFFFAOYSA-N
XLogP3.14
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol?
The IUPAC name of 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol (CID 73053897) is 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol.
What is the SMILES notation for 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol?
The canonical SMILES for 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol is Cc1ccc(-c2cnnc(N3CCC(c4cccc(O)c4)C3)n2)o1.
What is the InChIKey of 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol?
The InChIKey is CEKCCSRAHAIJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12-5-6-17(24-12)16-10-19-21-18(20-16)22-8-7-14(11-22)13-3-2-4-15(23)9-13/h2-6,9-10,14,23H,7-8,11H2,1H3.
What are the key properties of 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol?
3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol has a molecular weight of 322.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol is sourced from PubChem (CID 73053897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).