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

C18H18N4O3 — CID 73053898

IUPAC4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol
SMILESCc1ccc(-c2cnnc(N3CCC(c4ccc(O)c(O)c4)C3)n2)o1
InChIInChI=1S/C18H18N4O3/c1-11-2-5-17(25-11)14-9-19-21-18(20-14)22-7-6-13(10-22)12-3-4-15(23)16(24)8-12/h2-5,8-9,13,23-24H,6-7,10H2,1H3
InChIKeyKJSQMAGJTVYNTC-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.85
Rot. Bonds3

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

4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol (PubChem CID 73053898) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol
PubChem CID73053898
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol
SMILESCc1ccc(-c2cnnc(N3CCC(c4ccc(O)c(O)c4)C3)n2)o1
InChIInChI=1S/C18H18N4O3/c1-11-2-5-17(25-11)14-9-19-21-18(20-14)22-7-6-13(10-22)12-3-4-15(23)16(24)8-12/h2-5,8-9,13,23-24H,6-7,10H2,1H3
InChIKeyKJSQMAGJTVYNTC-UHFFFAOYSA-N
XLogP2.85
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-Chlorophenyl)-1-pyrrolidinyl]-5-(5-methyl-2-furyl)-1,2,4-triazine
CID 56707911
3-[1-[5-(5-Methyl-2-furyl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol
CID 73053897
2-Methoxy-5-[1-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]phenol
CID 73053899
5-(5-Methyl-2-furyl)-3-[3-(3-nitrophenyl)pyrrolidin-1-yl]-1,2,4-triazine
CID 73058266
5-(5-Methylfuran-2-yl)-3-[3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-1,2,4-triazine
CID 73058267
5-(5-Methyl-2-furyl)-3-(3-phenylpyrrolidin-1-yl)-1,2,4-triazine
CID 73058268
3-[3-(3-Fluorophenyl)pyrrolidin-1-yl]-5-(5-methyl-2-furyl)-1,2,4-triazine
CID 73058269
5-(5-Methyl-2-furyl)-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-1,2,4-triazine
CID 73058270
3-[1-[5-(5-Methyl-2-furyl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzonitrile
CID 73058271
3-[1-[5-(5-Methyl-2-furyl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]aniline
CID 73058272
5-(1-benzofuran-2-yl)-N-ethyl-N-(2-pyrazol-1-ylethyl)-1,2,4-triazin-3-amine
CID 25375064
5-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-1,2,4-triazin-3-amine
CID 25299116

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol?
The IUPAC name of 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol (CID 73053898) is 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol?
The canonical SMILES for 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol is Cc1ccc(-c2cnnc(N3CCC(c4ccc(O)c(O)c4)C3)n2)o1.
What is the InChIKey of 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol?
The InChIKey is KJSQMAGJTVYNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-2-5-17(25-11)14-9-19-21-18(20-14)22-7-6-13(10-22)12-3-4-15(23)16(24)8-12/h2-5,8-9,13,23-24H,6-7,10H2,1H3.
What are the key properties of 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol?
4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol has a molecular weight of 338.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-3-yl]benzene-1,2-diol is sourced from PubChem (CID 73053898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).