1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one

C19H20N8OS — CID 68515775

IUPAC1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
SMILESCc1cccc(-n2nnc(C(C)Sc3nnc(-c4ccn(C)c(=O)c4)n3C)n2)c1
InChIInChI=1S/C19H20N8OS/c1-12-6-5-7-15(10-12)27-23-17(20-24-27)13(2)29-19-22-21-18(26(19)4)14-8-9-25(3)16(28)11-14/h5-11,13H,1-4H3
InChIKeyYJEDCVFIWZSEKU-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.32
Rot. Bonds5

About 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one

1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one (PubChem CID 68515775) has the molecular formula C19H20N8OS and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
PubChem CID68515775
Molecular FormulaC19H20N8OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one
SMILESCc1cccc(-n2nnc(C(C)Sc3nnc(-c4ccn(C)c(=O)c4)n3C)n2)c1
InChIInChI=1S/C19H20N8OS/c1-12-6-5-7-15(10-12)27-23-17(20-24-27)13(2)29-19-22-21-18(26(19)4)14-8-9-25(3)16(28)11-14/h5-11,13H,1-4H3
InChIKeyYJEDCVFIWZSEKU-UHFFFAOYSA-N
XLogP2.32
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one (CID 68515775) is 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one is Cc1cccc(-n2nnc(C(C)Sc3nnc(-c4ccn(C)c(=O)c4)n3C)n2)c1.
What is the InChIKey of 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one?
The InChIKey is YJEDCVFIWZSEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8OS/c1-12-6-5-7-15(10-12)27-23-17(20-24-27)13(2)29-19-22-21-18(26(19)4)14-8-9-25(3)16(28)11-14/h5-11,13H,1-4H3.
What are the key properties of 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one?
1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one has a molecular weight of 408.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-methyl-5-[1-[2-(3-methylphenyl)tetrazol-5-yl]ethylsulfanyl]-1,2,4-triazol-3-yl]pyridin-2-one is sourced from PubChem (CID 68515775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).