5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C14H11N5O2 — CID 69455815

IUPAC5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CO)c3ccc(-c4cn[nH]c4)cc3n12
InChIInChI=1S/C14H11N5O2/c20-7-9-4-13-17-18-14(21)19(13)12-3-8(1-2-11(9)12)10-5-15-16-6-10/h1-6,20H,7H2,(H,15,16)(H,18,21)
InChIKeySLIKFBRDPNJTNY-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.06
Rot. Bonds2

About 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69455815) has the molecular formula C14H11N5O2 and a molecular weight of 281.27 g/mol. Its IUPAC name is 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69455815
Molecular FormulaC14H11N5O2
Molecular Weight281.27 g/mol
Exact Mass281.09
IUPAC Name5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(CO)c3ccc(-c4cn[nH]c4)cc3n12
InChIInChI=1S/C14H11N5O2/c20-7-9-4-13-17-18-14(21)19(13)12-3-8(1-2-11(9)12)10-5-15-16-6-10/h1-6,20H,7H2,(H,15,16)(H,18,21)
InChIKeySLIKFBRDPNJTNY-UHFFFAOYSA-N
XLogP1.06
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Hydroxymethyl)-8-(1h-Pyrrol-2-Yl)-2h-[1,2,4]triazolo[4,3-A]quinolin-1-One
CID 57345538
5-methyl-8-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 46934730
5-amino-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69452020

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69455815) is 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2cc(CO)c3ccc(-c4cn[nH]c4)cc3n12.
What is the InChIKey of 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is SLIKFBRDPNJTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c20-7-9-4-13-17-18-14(21)19(13)12-3-8(1-2-11(9)12)10-5-15-16-6-10/h1-6,20H,7H2,(H,15,16)(H,18,21).
What are the key properties of 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 281.27 g/mol, XLogP of 1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-8-(1H-pyrazol-4-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69455815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).