6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline

C27H20N8S — CID 141456393

IUPAC6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3cc4ccccc4s3)nc21
InChIInChI=1S/C27H20N8S/c1-16(17-7-8-22-19(9-17)10-20(12-28-22)21-13-30-34(2)15-21)35-27-26(32-33-35)29-14-23(31-27)25-11-18-5-3-4-6-24(18)36-25/h3-16H,1-2H3
InChIKeyAUSPCXWLLLOMOZ-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.66
Rot. Bonds4

About 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline

6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline (PubChem CID 141456393) has the molecular formula C27H20N8S and a molecular weight of 488.58 g/mol. Its IUPAC name is 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline
PubChem CID141456393
Molecular FormulaC27H20N8S
Molecular Weight488.58 g/mol
Exact Mass488.15
IUPAC Name6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline
SMILESCC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3cc4ccccc4s3)nc21
InChIInChI=1S/C27H20N8S/c1-16(17-7-8-22-19(9-17)10-20(12-28-22)21-13-30-34(2)15-21)35-27-26(32-33-35)29-14-23(31-27)25-11-18-5-3-4-6-24(18)36-25/h3-16H,1-2H3
InChIKeyAUSPCXWLLLOMOZ-UHFFFAOYSA-N
XLogP5.66
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 59341830
6-[(1S)-1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-d]pyrimidin-3-yl]ethyl]quinoline
CID 140621756
5-(1-methylpyrazol-4-yl)-3-[(1S)-1-quinolin-6-ylethyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135914993
N-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethylidene]hydroxylamine
CID 141370272
3-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71097762
2-[4-[3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-d]pyrimidin-5-yl]pyrazol-1-yl]ethanol
CID 140621755
6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinazoline
CID 59341841
methyl 3-(1-methylpyrazol-4-yl)quinoline-6-carboxylate
CID 141370295
(NE)-N-[1-[3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylidene]hydroxylamine
CID 140622894
3-phenyl-6-[(5-phenyltriazolo[4,5-b]pyrazin-3-yl)methyl]quinoline
CID 86566655
3-(1-methylpyrazol-4-yl)-6-[[5-(1-methylpyrazol-4-yl)-2H-triazolo[4,5-b]pyrazin-6-yl]methyl]quinoline
CID 141456415
(1S)-1-[3-[[3-(1-methylpyrazol-4-yl)quinolin-6-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 25145475

Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The IUPAC name of 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline (CID 141456393) is 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline.
What is the SMILES notation for 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The canonical SMILES for 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline is CC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3cc4ccccc4s3)nc21.
What is the InChIKey of 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
The InChIKey is AUSPCXWLLLOMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8S/c1-16(17-7-8-22-19(9-17)10-20(12-28-22)21-13-30-34(2)15-21)35-27-26(32-33-35)29-14-23(31-27)25-11-18-5-3-4-6-24(18)36-25/h3-16H,1-2H3.
What are the key properties of 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline?
6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline has a molecular weight of 488.58 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[5-(1-benzothiophen-2-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-3-(1-methylpyrazol-4-yl)quinoline is sourced from PubChem (CID 141456393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).