8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline

C18H13Cl2N5OS — CID 59484459

IUPAC8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline
SMILESCc1cc(Sc2ncn[nH]2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIInChI=1S/C18H13Cl2N5OS/c1-10-5-16(27-18-22-9-23-25-18)11-3-2-4-15(17(11)24-10)26-8-12-13(19)6-21-7-14(12)20/h2-7,9H,8H2,1H3,(H,22,23,25)
InChIKeyIYCALPOJWYAVSM-UHFFFAOYSA-N
MW418.31 g/mol
LogP5.09
Rot. Bonds5

About 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline

8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline (PubChem CID 59484459) has the molecular formula C18H13Cl2N5OS and a molecular weight of 418.31 g/mol. Its IUPAC name is 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline.

Molecular Properties

Compound Name8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline
PubChem CID59484459
Molecular FormulaC18H13Cl2N5OS
Molecular Weight418.31 g/mol
Exact Mass417.02
IUPAC Name8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline
SMILESCc1cc(Sc2ncn[nH]2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1
InChIInChI=1S/C18H13Cl2N5OS/c1-10-5-16(27-18-22-9-23-25-18)11-3-2-4-15(17(11)24-10)26-8-12-13(19)6-21-7-14(12)20/h2-7,9H,8H2,1H3,(H,22,23,25)
InChIKeyIYCALPOJWYAVSM-UHFFFAOYSA-N
XLogP5.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline?
The IUPAC name of 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline (CID 59484459) is 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline.
What is the SMILES notation for 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline?
The canonical SMILES for 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline is Cc1cc(Sc2ncn[nH]2)c2cccc(OCc3c(Cl)cncc3Cl)c2n1.
What is the InChIKey of 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline?
The InChIKey is IYCALPOJWYAVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5OS/c1-10-5-16(27-18-22-9-23-25-18)11-3-2-4-15(17(11)24-10)26-8-12-13(19)6-21-7-14(12)20/h2-7,9H,8H2,1H3,(H,22,23,25).
What are the key properties of 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline?
8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline has a molecular weight of 418.31 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dichloro-4-pyridinyl)methoxy]-2-methyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)quinoline is sourced from PubChem (CID 59484459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).