5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

C18H14N6O — CID 69454898

IUPAC5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(Cn3ccnc3)c3ccc(-c4ccc[nH]4)cc3n12
InChIInChI=1S/C18H14N6O/c25-18-22-21-17-9-13(10-23-7-6-19-11-23)14-4-3-12(8-16(14)24(17)18)15-2-1-5-20-15/h1-9,11,20H,10H2,(H,22,25)
InChIKeyXPIRTXZLXZJQEN-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.42
Rot. Bonds3

About 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one

5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (PubChem CID 69454898) has the molecular formula C18H14N6O and a molecular weight of 330.35 g/mol. Its IUPAC name is 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.

Molecular Properties

Compound Name5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
PubChem CID69454898
Molecular FormulaC18H14N6O
Molecular Weight330.35 g/mol
Exact Mass330.12
IUPAC Name5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
SMILESO=c1[nH]nc2cc(Cn3ccnc3)c3ccc(-c4ccc[nH]4)cc3n12
InChIInChI=1S/C18H14N6O/c25-18-22-21-17-9-13(10-23-7-6-19-11-23)14-4-3-12(8-16(14)24(17)18)15-2-1-5-20-15/h1-9,11,20H,10H2,(H,22,25)
InChIKeyXPIRTXZLXZJQEN-UHFFFAOYSA-N
XLogP2.42
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-8-(1h-Pyrrol-2-Yl)[1,2,4]triazolo[4,3-A]quinolin-1(2h)-One
CID 46934729
N-(1H-indol-3-ylmethylideneamino)-1H-benzimidazol-2-amine
CID 2850534
1H-Indole-3-carboxaldehyde 1H-Benzimidazol-2-ylhydrazone
CID 135451354
5-(aminomethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 9993745
5-amino-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 10355488
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626557
5-cyclohexyl-1-[4-(1H-imidazol-2-ylmethylamino)phenyl]-3,8-dimethyl-1,3,4-benzotriazepin-2-one
CID 23626558
5-cyclohexyl-1-[4-[2-(1H-imidazol-2-yl)ethylamino]phenyl]-8-methyl-3-propyl-1,3,4-benzotriazepin-2-one
CID 23626560
5-methyl-8-(1H-pyrrol-3-yl)-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865546
8-(1H-imidazol-4-yl)-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
CID 49865547
5-[(4-methylpiperazin-1-yl)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454072
5-[(2-aminoethylamino)methyl]-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69454772

Frequently Asked Questions

What is the IUPAC name of 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The IUPAC name of 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one (CID 69454898) is 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one.
What is the SMILES notation for 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The canonical SMILES for 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is O=c1[nH]nc2cc(Cn3ccnc3)c3ccc(-c4ccc[nH]4)cc3n12.
What is the InChIKey of 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
The InChIKey is XPIRTXZLXZJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O/c25-18-22-21-17-9-13(10-23-7-6-19-11-23)14-4-3-12(8-16(14)24(17)18)15-2-1-5-20-15/h1-9,11,20H,10H2,(H,22,25).
What are the key properties of 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one?
5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one has a molecular weight of 330.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(imidazol-1-ylmethyl)-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one is sourced from PubChem (CID 69454898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).