4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one

C19H13ClN6OS — CID 121302501

IUPAC4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5[nH]c(=O)cc(Cl)c5c4)n3c2)cn1
InChIInChI=1S/C19H13ClN6OS/c1-25-9-12(8-21-25)11-2-5-17-23-24-19(26(17)10-11)28-13-3-4-16-14(6-13)15(20)7-18(27)22-16/h2-10H,1H3,(H,22,27)
InChIKeyVPBBBRFCAKZKLG-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.78
Rot. Bonds3

About 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one

4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one (PubChem CID 121302501) has the molecular formula C19H13ClN6OS and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one
PubChem CID121302501
Molecular FormulaC19H13ClN6OS
Molecular Weight408.87 g/mol
Exact Mass408.06
IUPAC Name4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one
SMILESCn1cc(-c2ccc3nnc(Sc4ccc5[nH]c(=O)cc(Cl)c5c4)n3c2)cn1
InChIInChI=1S/C19H13ClN6OS/c1-25-9-12(8-21-25)11-2-5-17-23-24-19(26(17)10-11)28-13-3-4-16-14(6-13)15(20)7-18(27)22-16/h2-10H,1H3,(H,22,27)
InChIKeyVPBBBRFCAKZKLG-UHFFFAOYSA-N
XLogP3.78
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one?
The IUPAC name of 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one (CID 121302501) is 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one?
The canonical SMILES for 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one is Cn1cc(-c2ccc3nnc(Sc4ccc5[nH]c(=O)cc(Cl)c5c4)n3c2)cn1.
What is the InChIKey of 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one?
The InChIKey is VPBBBRFCAKZKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6OS/c1-25-9-12(8-21-25)11-2-5-17-23-24-19(26(17)10-11)28-13-3-4-16-14(6-13)15(20)7-18(27)22-16/h2-10H,1H3,(H,22,27).
What are the key properties of 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one?
4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one has a molecular weight of 408.87 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1H-quinolin-2-one is sourced from PubChem (CID 121302501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).