2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

C20H16FN3OS — CID 1135572

IUPAC2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)c3ccc(F)cc3)n12
InChIInChI=1S/C20H16FN3OS/c1-12-3-8-17-15(9-12)10-13(2)19-22-23-20(24(17)19)26-11-18(25)14-4-6-16(21)7-5-14/h3-10H,11H2,1-2H3
InChIKeyRTEZDGKILJSSMJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.61
Rot. Bonds4

About 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone

2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 1135572) has the molecular formula C20H16FN3OS and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID1135572
Molecular FormulaC20H16FN3OS
Molecular Weight365.43 g/mol
Exact Mass365.10
IUPAC Name2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)c3ccc(F)cc3)n12
InChIInChI=1S/C20H16FN3OS/c1-12-3-8-17-15(9-12)10-13(2)19-22-23-20(24(17)19)26-11-18(25)14-4-6-16(21)7-5-14/h3-10H,11H2,1-2H3
InChIKeyRTEZDGKILJSSMJ-UHFFFAOYSA-N
XLogP4.61
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1135608
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 21000082
N-(4-acetylphenyl)-2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153368
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1153388
1-(4-fluorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2043092
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
ethyl 4-[[2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
CID 1153385
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3189982
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1153431
N'-acetyl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetohydrazide
CID 1374106
1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374089
1-(2,5-dimethoxyphenyl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1173217

Frequently Asked Questions

What is the IUPAC name of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone (CID 1135572) is 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone is Cc1ccc2c(c1)cc(C)c1nnc(SCC(=O)c3ccc(F)cc3)n12.
What is the InChIKey of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is RTEZDGKILJSSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3OS/c1-12-3-8-17-15(9-12)10-13(2)19-22-23-20(24(17)19)26-11-18(25)14-4-6-16(21)7-5-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 365.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 1135572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).