5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline

C17H14ClN5S — CID 38866319

IUPAC5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline
SMILESCc1cc(C)n2nc(SCc3ccc(Cl)c4cccnc34)nc2n1
InChIInChI=1S/C17H14ClN5S/c1-10-8-11(2)23-16(20-10)21-17(22-23)24-9-12-5-6-14(18)13-4-3-7-19-15(12)13/h3-8H,9H2,1-2H3
InChIKeyLXKADSHUILYUSS-UHFFFAOYSA-N
MW355.85 g/mol
LogP4.24
Rot. Bonds3

About 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline

5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline (PubChem CID 38866319) has the molecular formula C17H14ClN5S and a molecular weight of 355.85 g/mol. Its IUPAC name is 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline.

Molecular Properties

Compound Name5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline
PubChem CID38866319
Molecular FormulaC17H14ClN5S
Molecular Weight355.85 g/mol
Exact Mass355.07
IUPAC Name5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline
SMILESCc1cc(C)n2nc(SCc3ccc(Cl)c4cccnc34)nc2n1
InChIInChI=1S/C17H14ClN5S/c1-10-8-11(2)23-16(20-10)21-17(22-23)24-9-12-5-6-14(18)13-4-3-7-19-15(12)13/h3-8H,9H2,1-2H3
InChIKeyLXKADSHUILYUSS-UHFFFAOYSA-N
XLogP4.24
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 36714613
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(1-pyridin-2-ylethyl)benzamide
CID 55334686
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 71696805
2-[2-(4-chloro-3-fluorophenoxy)ethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684685
N-(3-chlorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 26086359
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-pyridin-3-ylbenzamide
CID 25348894
2-[(5-chloroquinolin-8-yl)methyl]-5-methylpyrazol-3-amine
CID 112617852
1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 38869896
N-(2,6-dichloro-3-methylphenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 7269675
N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 30898268

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline?
The IUPAC name of 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline (CID 38866319) is 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline.
What is the SMILES notation for 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline?
The canonical SMILES for 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline is Cc1cc(C)n2nc(SCc3ccc(Cl)c4cccnc34)nc2n1.
What is the InChIKey of 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline?
The InChIKey is LXKADSHUILYUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5S/c1-10-8-11(2)23-16(20-10)21-17(22-23)24-9-12-5-6-14(18)13-4-3-7-19-15(12)13/h3-8H,9H2,1-2H3.
What are the key properties of 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline?
5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline has a molecular weight of 355.85 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]quinoline is sourced from PubChem (CID 38866319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).