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

C25H27N5O2S — CID 1135584

IUPAC2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)CC2)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-4-9-22-19(14-17)15-18(2)24-26-27-25(30(22)24)33-16-23(31)29-12-10-28(11-13-29)20-5-7-21(32-3)8-6-20/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyHQJNSGQSINSTRC-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.95
Rot. Bonds5

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

2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 1135584) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID1135584
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)CC2)cc1
InChIInChI=1S/C25H27N5O2S/c1-17-4-9-22-19(14-17)15-18(2)24-26-27-25(30(22)24)33-16-23(31)29-12-10-28(11-13-29)20-5-7-21(32-3)8-6-20/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyHQJNSGQSINSTRC-UHFFFAOYSA-N
XLogP3.95
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 1135584) is 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)CC2)cc1.
What is the InChIKey of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is HQJNSGQSINSTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-4-9-22-19(14-17)15-18(2)24-26-27-25(30(22)24)33-16-23(31)29-12-10-28(11-13-29)20-5-7-21(32-3)8-6-20/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of 2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[(4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 461.59 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1135584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).