1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C24H24N4OS — CID 1173230

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N3CCCc4ccccc43)n12
InChIInChI=1S/C24H24N4OS/c1-15-11-16(2)22-19(12-15)13-17(3)23-25-26-24(28(22)23)30-14-21(29)27-10-6-8-18-7-4-5-9-20(18)27/h4-5,7,9,11-13H,6,8,10,14H2,1-3H3
InChIKeyHOGXVUDPSMVMNC-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.88
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 1173230) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID1173230
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N3CCCc4ccccc43)n12
InChIInChI=1S/C24H24N4OS/c1-15-11-16(2)22-19(12-15)13-17(3)23-25-26-24(28(22)23)30-14-21(29)27-10-6-8-18-7-4-5-9-20(18)27/h4-5,7,9,11-13H,6,8,10,14H2,1-3H3
InChIKeyHOGXVUDPSMVMNC-UHFFFAOYSA-N
XLogP4.88
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 1173230) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N3CCCc4ccccc43)n12.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is HOGXVUDPSMVMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-15-11-16(2)22-19(12-15)13-17(3)23-25-26-24(28(22)23)30-14-21(29)27-10-6-8-18-7-4-5-9-20(18)27/h4-5,7,9,11-13H,6,8,10,14H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 416.55 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 1173230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).