7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

C22H18N4O2S — CID 66576769

IUPAC7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1nnc2n1-c1ccc(-c3cncc(S(=O)(=O)c4ccccc4)c3)cc1CC2
InChIInChI=1S/C22H18N4O2S/c1-15-24-25-22-10-8-17-11-16(7-9-21(17)26(15)22)18-12-20(14-23-13-18)29(27,28)19-5-3-2-4-6-19/h2-7,9,11-14H,8,10H2,1H3
InChIKeyUARIGMPPYBYPPC-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.57
Rot. Bonds3

About 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 66576769) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID66576769
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1nnc2n1-c1ccc(-c3cncc(S(=O)(=O)c4ccccc4)c3)cc1CC2
InChIInChI=1S/C22H18N4O2S/c1-15-24-25-22-10-8-17-11-16(7-9-21(17)26(15)22)18-12-20(14-23-13-18)29(27,28)19-5-3-2-4-6-19/h2-7,9,11-14H,8,10H2,1H3
InChIKeyUARIGMPPYBYPPC-UHFFFAOYSA-N
XLogP3.57
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (CID 66576769) is 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is Cc1nnc2n1-c1ccc(-c3cncc(S(=O)(=O)c4ccccc4)c3)cc1CC2.
What is the InChIKey of 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is UARIGMPPYBYPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-15-24-25-22-10-8-17-11-16(7-9-21(17)26(15)22)18-12-20(14-23-13-18)29(27,28)19-5-3-2-4-6-19/h2-7,9,11-14H,8,10H2,1H3.
What are the key properties of 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 402.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(benzenesulfonyl)-3-pyridinyl]-1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 66576769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).