2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium

C21H22ClN4OS+ — CID 2688332

IUPAC2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium
SMILESCc1cc2nn(C[NH+](C)CCOc3ccc(Cl)cc3)c(=S)n2c2ccccc12
InChIInChI=1S/C21H21ClN4OS/c1-15-13-20-23-25(21(28)26(20)19-6-4-3-5-18(15)19)14-24(2)11-12-27-17-9-7-16(22)8-10-17/h3-10,13H,11-12,14H2,1-2H3/p+1
InChIKeyOLESXYOUWZDVKL-UHFFFAOYSA-O
MW413.95 g/mol
LogP3.53
Rot. Bonds6

About 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium

2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium (PubChem CID 2688332) has the molecular formula C21H22ClN4OS+ and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium
PubChem CID2688332
Molecular FormulaC21H22ClN4OS+
Molecular Weight413.95 g/mol
Exact Mass413.12
IUPAC Name2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium
SMILESCc1cc2nn(C[NH+](C)CCOc3ccc(Cl)cc3)c(=S)n2c2ccccc12
InChIInChI=1S/C21H21ClN4OS/c1-15-13-20-23-25(21(28)26(20)19-6-4-3-5-18(15)19)14-24(2)11-12-27-17-9-7-16(22)8-10-17/h3-10,13H,11-12,14H2,1-2H3/p+1
InChIKeyOLESXYOUWZDVKL-UHFFFAOYSA-O
XLogP3.53
TPSA35.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-4-methylquinolin-2-one
CID 39768066
1-[3-(4-chlorophenoxy)propyl]-4-methylquinolin-2-one
CID 39768018
5-methyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 134018699
1-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 2027650
1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
CID 21000054
2-(4-chlorophenoxy)ethyl-[(2-hydroxynaphthalen-1-yl)methyl]-methylazanium
CID 2515433
1-[4-[4-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2395486
4-[2-(4-chlorophenoxy)ethylsulfanyl]-2-methylquinazoline
CID 3493216
1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
1-[2-(4-chlorophenoxy)ethyl]-3-methyl-5-phenyl-1,2,4-triazole
CID 56528691
1-[2-(4-chlorophenoxy)ethyl]benzimidazole
CID 803004
2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-(3-methoxypropyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27080848

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium?
The IUPAC name of 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium (CID 2688332) is 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium is Cc1cc2nn(C[NH+](C)CCOc3ccc(Cl)cc3)c(=S)n2c2ccccc12.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium?
The InChIKey is OLESXYOUWZDVKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN4OS/c1-15-13-20-23-25(21(28)26(20)19-6-4-3-5-18(15)19)14-24(2)11-12-27-17-9-7-16(22)8-10-17/h3-10,13H,11-12,14H2,1-2H3/p+1.
What are the key properties of 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium?
2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium has a molecular weight of 413.95 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl-methyl-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]azanium is sourced from PubChem (CID 2688332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).