4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one

C18H13ClN4O2 — CID 139221037

IUPAC4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(COc2cccc3cccnc23)n1-c1ccccc1Cl
InChIInChI=1S/C18H13ClN4O2/c19-13-7-1-2-8-14(13)23-16(21-22-18(23)24)11-25-15-9-3-5-12-6-4-10-20-17(12)15/h1-10H,11H2,(H,22,24)
InChIKeyLGGQVLQGCYTWAG-UHFFFAOYSA-N
MW352.78 g/mol
LogP3.34
Rot. Bonds4

About 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one

4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one (PubChem CID 139221037) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one
PubChem CID139221037
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(COc2cccc3cccnc23)n1-c1ccccc1Cl
InChIInChI=1S/C18H13ClN4O2/c19-13-7-1-2-8-14(13)23-16(21-22-18(23)24)11-25-15-9-3-5-12-6-4-10-20-17(12)15/h1-10H,11H2,(H,22,24)
InChIKeyLGGQVLQGCYTWAG-UHFFFAOYSA-N
XLogP3.34
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one (CID 139221037) is 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(COc2cccc3cccnc23)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is LGGQVLQGCYTWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2/c19-13-7-1-2-8-14(13)23-16(21-22-18(23)24)11-25-15-9-3-5-12-6-4-10-20-17(12)15/h1-10H,11H2,(H,22,24).
What are the key properties of 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one?
4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 352.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(quinolin-8-yloxymethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139221037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).